![CAS 1253978-24-3 2H-1-Benzopyran-2-one, 3-[(2E)-3-(2-chlorophenyl)-1-oxo-2-propen-1-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1253978-24-3.gif)
CAS RN: 1253978-24-3
2H-1-Benzopyran-2-one, 3-[(2E)-3-(2-chlorophenyl)-1-oxo-2-propen-1-yl]-
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1253978-24-3
- Purity/Analytical Methods: >99.0%
1253978-24-3 / 3-[(E)-3-(2-chlorophenyl)prop-2-enoyl]chromen-2-one
Basic Information
CAS
1253978-24-3
Multi CAS
No
Molecular Formula
C18H11ClO3
Molecular Weight
310.700000
Exact Mass
310.039672
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C18H11ClO3/c19-15-7-3-1-5-12(15)9-10-16(20)14-11-13-6-2-4-8-17(13)22-18(14)21/h1-11H/b10-9+
InChIKey
TVTIXYCYMBPAFW-MDZDMXLPSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
87.3
TPSA
47.28
LogP / Solubility
WLOGP
4.34
MLOGP
3.83
XLogP3
4.5
Consensus LogP
4.22
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53
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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