4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid

C16H13NO4 — CID 570822

IUPAC4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid
SMILESO=C(CC(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13NO4/c18-14(11-4-2-1-3-5-11)10-15(19)17-13-8-6-12(7-9-13)16(20)21/h1-9H,10H2,(H,17,19)(H,20,21)
InChIKeyWOQBMUQZUJEXTD-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.60
Rot. Bonds5

About 4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid

4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid (PubChem CID 570822) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid
PubChem CID570822
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid
SMILESO=C(CC(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13NO4/c18-14(11-4-2-1-3-5-11)10-15(19)17-13-8-6-12(7-9-13)16(20)21/h1-9H,10H2,(H,17,19)(H,20,21)
InChIKeyWOQBMUQZUJEXTD-UHFFFAOYSA-N
XLogP2.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid?
The IUPAC name of 4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid (CID 570822) is 4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid is O=C(CC(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid?
The InChIKey is WOQBMUQZUJEXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-14(11-4-2-1-3-5-11)10-15(19)17-13-8-6-12(7-9-13)16(20)21/h1-9H,10H2,(H,17,19)(H,20,21).
What are the key properties of 4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid?
4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-3-phenylpropanoyl)amino]benzoic acid is sourced from PubChem (CID 570822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).