[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate

C18H16ClNO5 — CID 55325734

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2O)c1
InChIInChI=1S/C18H16ClNO5/c1-10(21)12-4-3-5-14(8-12)20-17(23)11(2)25-18(24)15-7-6-13(19)9-16(15)22/h3-9,11,22H,1-2H3,(H,20,23)
InChIKeyJNMVYXJTLYAHCV-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.43
Rot. Bonds5

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate (PubChem CID 55325734) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
PubChem CID55325734
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2O)c1
InChIInChI=1S/C18H16ClNO5/c1-10(21)12-4-3-5-14(8-12)20-17(23)11(2)25-18(24)15-7-6-13(19)9-16(15)22/h3-9,11,22H,1-2H3,(H,20,23)
InChIKeyJNMVYXJTLYAHCV-UHFFFAOYSA-N
XLogP3.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508224
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888809
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 16572954
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8629680
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42900821
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604191

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate (CID 55325734) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2O)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The InChIKey is JNMVYXJTLYAHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-10(21)12-4-3-5-14(8-12)20-17(23)11(2)25-18(24)15-7-6-13(19)9-16(15)22/h3-9,11,22H,1-2H3,(H,20,23).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate has a molecular weight of 361.78 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 55325734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).