![CAS 1190963-83-7 [Benzaldehyde, 4,4′-[(2,5-dimethoxy-1,4-phenylene)di-2,1-ethynediyl]bis-] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1190963-83-7.gif)
CAS RN: 1190963-83-7
[Benzaldehyde, 4,4′-[(2,5-dimethoxy-1,4-phenylene)di-2,1-ethynediyl]bis-]
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1190963-83-7
- Purity/Analytical Methods: >99.0%
1190963-83-7 / 4-[2-[4-[2-(4-formylphenyl)ethynyl]-2,5-dimethoxyphenyl]ethynyl]benzaldehyde
4,4'-((2,5-Dimethoxy-1,4-phenylene)bis(ethyne-2,1-diyl))dibenzaldehyde | MFCD32667011 | [Benzaldehyde, 4,4'-[(2,5-dimethoxy-1,4-phenylene)di-2,1-ethynediyl]bis-]
Basic Information
CAS
1190963-83-7
Multi CAS
No
Molecular Formula
C26H18O4
Molecular Weight
394.400000
Exact Mass
394.120509
SMILES
COC1=CC(=C(C=C1C#CC2=CC=C(C=C2)C=O)OC)C#CC3=CC=C(C=C3)C=O
InChI
InChI=1S/C26H18O4/c1-29-25-15-24(14-12-20-5-9-22(18-28)10-6-20)26(30-2)16-23(25)13-11-19-3-7-21(17-27)8-4-19/h3-10,15-18H,1-2H3
InChIKey
YMJXJLJMESXVTN-UHFFFAOYSA-N
Synonyms
4,4'-((2,5-Dimethoxy-1,4-phenylene)bis(ethyne-2,1-diyl))dibenzaldehyde
MFCD32667011
[Benzaldehyde, 4,4'-[(2,5-dimethoxy-1,4-phenylene)di-2,1-ethynediyl]bis-]
YSZC436
SCHEMBL22733512
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
115.17
TPSA
52.6
LogP / Solubility
WLOGP
4.13
MLOGP
3.66
XLogP3
4.8
Consensus LogP
4.2
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
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)
-2.19
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
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