4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid

C17H15NO6 — CID 804339

IUPAC4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC(C)=O
InChIInChI=1S/C17H15NO6/c1-10(19)24-14-8-5-12(9-15(14)23-2)16(20)18-13-6-3-11(4-7-13)17(21)22/h3-9H,1-2H3,(H,18,20)(H,21,22)
InChIKeyJQGFAXIHUAJDDX-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.57
Rot. Bonds5

About 4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid

4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid (PubChem CID 804339) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid
PubChem CID804339
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid
SMILESCOc1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC(C)=O
InChIInChI=1S/C17H15NO6/c1-10(19)24-14-8-5-12(9-15(14)23-2)16(20)18-13-6-3-11(4-7-13)17(21)22/h3-9H,1-2H3,(H,18,20)(H,21,22)
InChIKeyJQGFAXIHUAJDDX-UHFFFAOYSA-N
XLogP2.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 5282230
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CID 5527
Avenanthramide B
CID 10087955
Asengeprast
CID 23648966
3,4,5-Trimethoxybenzanilide
CID 305103
Avenanthramide E
CID 10245047
3,4-dimethoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 2304675
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl acetate
CID 3155160
3-[(4-Methoxybenzoyl)amino]benzoic acid
CID 584683
2-[(4-Ethoxybenzoyl)amino]benzoic acid
CID 590977
3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
N-(3-acetylphenyl)-3,4-dimethoxybenzamide
CID 2171051

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid?
The IUPAC name of 4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid (CID 804339) is 4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid is COc1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC(C)=O.
What is the InChIKey of 4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid?
The InChIKey is JQGFAXIHUAJDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-10(19)24-14-8-5-12(9-15(14)23-2)16(20)18-13-6-3-11(4-7-13)17(21)22/h3-9H,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid?
4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid has a molecular weight of 329.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 804339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).