CAS RN: 208528-35-2
4-(3-Butenyl)benzoic acid 4-cyano-3,5-difluorophenyl ester
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS208528-35-2
- Purity/Analytical Methods: >99.0%
208528-35-2 / (4-cyano-3,5-difluorophenyl) 4-but-3-enylbenzoate
Basic Information
CAS
208528-35-2
Multi CAS
No
Molecular Formula
C18H13F2NO2
Molecular Weight
313.300000
Exact Mass
313.091435
SMILES
C=CCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C(=C2)F)C#N)F
InChI
InChI=1S/C18H13F2NO2/c1-2-3-4-12-5-7-13(8-6-12)18(22)23-14-9-16(19)15(11-21)17(20)10-14/h2,5-10H,1,3-4H2
InChIKey
KHEMMXMPDOTLHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
80.99
TPSA
50.09
LogP / Solubility
WLOGP
4.17
MLOGP
3.69
XLogP3
4.6
Consensus LogP
4.15
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67
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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