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CAS 1202253-60-8 Benzoic acid, 4,4′-[(2,5-dimethoxy-1,4-phenylene)di-(1E)-2,1-ethenediyl]bis- molecular structure lightbox
CAS RN: 1202253-60-8

Benzoic acid, 4,4′-[(2,5-dimethoxy-1,4-phenylene)di-(1E)-2,1-ethenediyl]bis-

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Batchno.20260626 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1202253-60-8
  • Purity/Analytical Methods: >99.0%
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1202253-60-8 / 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-dimethoxyphenyl]ethenyl]benzoic acid

4,4'-((1E,1'E)-(2,5-Dimethoxy-1,4-phenylene)bis(ethene-2,1-diyl))dibenzoic acid | SCHEMBL13432409 | G67975

Standard CAS: 1202253-60-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1202253-60-8
Multi CAS
No
Molecular Formula
C26H22O6
Molecular Weight
430.400000
Exact Mass
430.141638
SMILES
COC1=CC(=C(C=C1/C=C/C2=CC=C(C=C2)C(=O)O)OC)/C=C/C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C26H22O6/c1-31-23-15-22(14-8-18-5-11-20(12-6-18)26(29)30)24(32-2)16-21(23)13-7-17-3-9-19(10-4-17)25(27)28/h3-16H,1-2H3,(H,27,28)(H,29,30)/b13-7+,14-8+
InChIKey
GAQXUMBSTWVNCF-FNCQTZNRSA-N
Synonyms
4,4'-((1E,1'E)-(2,5-Dimethoxy-1,4-phenylene)bis(ethene-2,1-diyl))dibenzoic acid SCHEMBL13432409 G67975 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]-2,5-dimethoxyphenyl]ethenyl]benzoic acid 4-[(E)-2-[4-[(E)-2-(4-carboxyphenyl)vinyl]-2,5-dimethoxy-phenyl]vinyl]benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
124.2
TPSA
93.06

LogP / Solubility

WLOGP
5.44
MLOGP
4.82
XLogP3
5.5
Consensus LogP
5.25
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.93
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.48

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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