2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid

C23H16N2O7 — CID 171978473

IUPAC2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid
SMILESCC(=O)c1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H16N2O7/c1-14(26)15-9-11-17(12-10-15)24(21(27)16-5-4-6-18(13-16)25(31)32)22(28)19-7-2-3-8-20(19)23(29)30/h2-13H,1H3,(H,29,30)
InChIKeyZFQJMCORBGYZIK-UHFFFAOYSA-N
MW432.39 g/mol
LogP3.98
Rot. Bonds6

About 2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid

2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid (PubChem CID 171978473) has the molecular formula C23H16N2O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid
PubChem CID171978473
Molecular FormulaC23H16N2O7
Molecular Weight432.39 g/mol
Exact Mass432.10
IUPAC Name2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid
SMILESCC(=O)c1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H16N2O7/c1-14(26)15-9-11-17(12-10-15)24(21(27)16-5-4-6-18(13-16)25(31)32)22(28)19-7-2-3-8-20(19)23(29)30/h2-13H,1H3,(H,29,30)
InChIKeyZFQJMCORBGYZIK-UHFFFAOYSA-N
XLogP3.98
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid
CID 1034767
(N-(3-nitrobenzoyl)anilino) acetate
CID 132609377
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
CID 23765422
4-(3-nitrobenzoyl)benzoic acid
CID 803392
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid
CID 86629720
benzamide;3-nitrobenzoic acid
CID 139144379
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 134965880
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid (CID 171978473) is 2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid is CC(=O)c1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid?
The InChIKey is ZFQJMCORBGYZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O7/c1-14(26)15-9-11-17(12-10-15)24(21(27)16-5-4-6-18(13-16)25(31)32)22(28)19-7-2-3-8-20(19)23(29)30/h2-13H,1H3,(H,29,30).
What are the key properties of 2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid?
2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid has a molecular weight of 432.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid is sourced from PubChem (CID 171978473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).