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CAS 1799412-36-4 N-(3-Acetyl-5-(benzyloxy)-2-hydroxyphenyl)-2-chloroacetamide molecular structure lightbox
CAS RN: 1799412-36-4

N-(3-Acetyl-5-(benzyloxy)-2-hydroxyphenyl)-2-chloroacetamide

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  • Product code: starshine_CAS1799412-36-4
  • Purity/Analytical Methods: >99.0%
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1799412-36-4 / N-(3-acetyl-2-hydroxy-5-phenylmethoxyphenyl)-2-chloroacetamide

Standard CAS: 1799412-36-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799412-36-4
Multi CAS
No
Molecular Formula
C17H16ClNO4
Molecular Weight
333.800000
Exact Mass
333.076786
SMILES
CC(=O)C1=C(C(=CC(=C1)OCC2=CC=CC=C2)NC(=O)CCl)O
InChI
InChI=1S/C17H16ClNO4/c1-11(20)14-7-13(23-10-12-5-3-2-4-6-12)8-15(17(14)22)19-16(21)9-18/h2-8,22H,9-10H2,1H3,(H,19,21)
InChIKey
LCDPIAJWSLRZSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.24
TPSA
75.63

LogP / Solubility

WLOGP
3.35
MLOGP
2.97
XLogP3
3.1
Consensus LogP
3.14
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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