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CAS 102593-74-8 2-ALLYL-4,6-DIBENZOYLRESORCINOL molecular structure lightbox
CAS RN: 102593-74-8

2-ALLYL-4,6-DIBENZOYLRESORCINOL

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  • Product code: starshine_CAS102593-74-8
  • Purity/Analytical Methods: >99.0%
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102593-74-8 / (5-benzoyl-2,4-dihydroxy-3-prop-2-enylphenyl)-phenylmethanone

Methanone, 1,1'-[4,6-dihydroxy-5-(2-propen-1-yl)-1,3-phenylene]bis[1-phenyl- | Methanone, (4,6-dihydroxy-5-(2-propenyl)-1,3-phenylene)bis(phenyl- | Methanone, [4,6-dihydroxy-5-(2-propenyl)-1,3-phenylene]bis[phenyl-

Standard CAS: 102593-74-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
102593-74-8
Multi CAS
Yes
Molecular Formula
C23H18O4
Molecular Weight
358.400000
Exact Mass
358.120509
SMILES
C=CCC1=C(C(=CC(=C1O)C(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C23H18O4/c1-2-9-17-22(26)18(20(24)15-10-5-3-6-11-15)14-19(23(17)27)21(25)16-12-7-4-8-13-16/h2-8,10-14,26-27H,1,9H2
InChIKey
FSYGSBMXRNPJAD-UHFFFAOYSA-N
Synonyms
Methanone, 1,1'-[4,6-dihydroxy-5-(2-propen-1-yl)-1,3-phenylene]bis[1-phenyl- Methanone, (4,6-dihydroxy-5-(2-propenyl)-1,3-phenylene)bis(phenyl- Methanone, [4,6-dihydroxy-5-(2-propenyl)-1,3-phenylene]bis[phenyl- Methanone, 1,1'-(4,6-dihydroxy-5-(2-propen-1-yl)-1,3-phenylene)bis(1-phenyl- RefChem:811686

Physical Properties

Physical Description
Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.04
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
103.42
TPSA
74.6

LogP / Solubility

WLOGP
4.29
MLOGP
3.79
XLogP3
6.1
Consensus LogP
4.73
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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