[2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate

C15H12ClNO3 — CID 804571

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClNO3/c16-12-5-1-10(2-6-12)14(18)9-20-15(19)11-3-7-13(17)8-4-11/h1-8H,9,17H2
InChIKeyFLPVOTGWQVLHQS-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.96
Rot. Bonds4

About [2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate (PubChem CID 804571) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate
PubChem CID804571
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClNO3/c16-12-5-1-10(2-6-12)14(18)9-20-15(19)11-3-7-13(17)8-4-11/h1-8H,9,17H2
InChIKeyFLPVOTGWQVLHQS-UHFFFAOYSA-N
XLogP2.96
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate (CID 804571) is [2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate is Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate?
The InChIKey is FLPVOTGWQVLHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-12-5-1-10(2-6-12)14(18)9-20-15(19)11-3-7-13(17)8-4-11/h1-8H,9,17H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate has a molecular weight of 289.72 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-aminobenzoate is sourced from PubChem (CID 804571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).