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CAS 1218900-66-3 (E)-1-(4-(benzyloxy)-2-hydroxyphenyl)-3-(2-methoxy-4-methylphenyl)prop-2-en-1-one molecular structure lightbox
CAS RN: 1218900-66-3

(E)-1-(4-(benzyloxy)-2-hydroxyphenyl)-3-(2-methoxy-4-methylphenyl)prop-2-en-1-one

  • Product code: SSC-024693
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1218900-66-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

1218900-66-3 / (E)-1-(2-hydroxy-4-phenylmethoxyphenyl)-3-(2-methoxy-4-methylphenyl)prop-2-en-1-one

Standard CAS: 1218900-66-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1218900-66-3
Multi CAS
No
Molecular Formula
C24H22O4
Molecular Weight
374.400000
Exact Mass
374.151809
SMILES
CC1=CC(=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OCC3=CC=CC=C3)O)OC
InChI
InChI=1S/C24H22O4/c1-17-8-9-19(24(14-17)27-2)10-13-22(25)21-12-11-20(15-23(21)26)28-16-18-6-4-3-5-7-18/h3-15,26H,16H2,1-2H3/b13-10+
InChIKey
DYJRUULHFSTCQA-JLHYYAGUSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
109.98
TPSA
55.76

LogP / Solubility

WLOGP
5.18
MLOGP
4.58
XLogP3
5.7
Consensus LogP
5.15
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
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)
-1.32

Drug-likeness / Medicinal Chemistry

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

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