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CAS 115781-08-3 1,3-Benzenediol, 2-(1-Methylethyl)-5-(2-phenylethenyl)- molecular structure lightbox
CAS RN: 115781-08-3

1,3-Benzenediol, 2-(1-Methylethyl)-5-(2-phenylethenyl)-

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7 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250913 100mg Out of stock Inquiry
Batchno.20250421 10mg In stock Shanghai Inquiry
Batchno.20260107 1g Out of stock Inquiry
Batchno.20250925 1mg In stock Shanghai Inquiry
Batchno.20250308 250mg Out of stock Inquiry
Batchno.20260124 25mg In stock Shanghai Inquiry
Batchno.20250316 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS115781-08-3
  • Purity/Analytical Methods: >99.0%
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115781-08-3 / 5-(2-phenylethenyl)-2-propan-2-ylbenzene-1,3-diol

2-ISOPROPYL-5-(2-PHENYLETHENYL)BENZENE-1,3-DIOL | RefChem:909971 | 1,3-Benzenediol, 2-(1-methylethyl)-5-(2-phenylethenyl)-

Standard CAS: 115781-08-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115781-08-3
Multi CAS
Yes
Molecular Formula
C17H18O2
Molecular Weight
254.320000
Exact Mass
254.130680
SMILES
CC(C)C1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O
InChI
InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3
InChIKey
ZISJNXNHJRQYJO-UHFFFAOYSA-N
Synonyms
2-ISOPROPYL-5-(2-PHENYLETHENYL)BENZENE-1,3-DIOL RefChem:909971 1,3-Benzenediol, 2-(1-methylethyl)-5-(2-phenylethenyl)- 5-(2-phenylethenyl)-2-propan-2-ylbenzene-1,3-diol (E)-3,5-Dihydroxy-4-isopropylstilbene

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
79.23
TPSA
40.46

LogP / Solubility

WLOGP
4.39
MLOGP
3.87
XLogP3
4.6
Consensus LogP
4.29
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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