2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid

C21H16N2O4 — CID 1048665

IUPAC2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid
SMILESO=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H16N2O4/c24-19(16-12-10-15(11-13-16)14-6-2-1-3-7-14)22-23-20(25)17-8-4-5-9-18(17)21(26)27/h1-13H,(H,22,24)(H,23,25)(H,26,27)
InChIKeyPIJKUVLOYCPOQJ-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.13
Rot. Bonds4

About 2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid

2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid (PubChem CID 1048665) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid
PubChem CID1048665
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid
SMILESO=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H16N2O4/c24-19(16-12-10-15(11-13-16)14-6-2-1-3-7-14)22-23-20(25)17-8-4-5-9-18(17)21(26)27/h1-13H,(H,22,24)(H,23,25)(H,26,27)
InChIKeyPIJKUVLOYCPOQJ-UHFFFAOYSA-N
XLogP3.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid (CID 1048665) is 2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid is O=C(NNC(=O)c1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid?
The InChIKey is PIJKUVLOYCPOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c24-19(16-12-10-15(11-13-16)14-6-2-1-3-7-14)22-23-20(25)17-8-4-5-9-18(17)21(26)27/h1-13H,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid?
2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid has a molecular weight of 360.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-phenylbenzoyl)amino]carbamoyl]benzoic acid is sourced from PubChem (CID 1048665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).