5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid

C17H13NO7 — CID 123212588

IUPAC5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESCC(=O)Oc1ccccc1C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H13NO7/c1-9(19)25-14-5-3-2-4-13(14)15(20)18-12-7-10(16(21)22)6-11(8-12)17(23)24/h2-8H,1H3,(H,18,20)(H,21,22)(H,23,24)
InChIKeyBRQVZDIFMPGQNL-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.26
Rot. Bonds5

About 5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid

5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 123212588) has the molecular formula C17H13NO7 and a molecular weight of 343.29 g/mol. Its IUPAC name is 5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID123212588
Molecular FormulaC17H13NO7
Molecular Weight343.29 g/mol
Exact Mass343.07
IUPAC Name5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESCC(=O)Oc1ccccc1C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H13NO7/c1-9(19)25-14-5-3-2-4-13(14)15(20)18-12-7-10(16(21)22)6-11(8-12)17(23)24/h2-8H,1H3,(H,18,20)(H,21,22)(H,23,24)
InChIKeyBRQVZDIFMPGQNL-UHFFFAOYSA-N
XLogP2.26
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
[2-[(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 3365473
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 110451899
[2-[(2,5-dimethylphenyl)carbamoyl]phenyl] acetate
CID 3361206
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
dimethyl 2-[(2-acetyloxybenzoyl)amino]benzene-1,4-dicarboxylate
CID 986664
[2-[[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]phenyl] acetate
CID 7686963
[2-[[3-[(2-acetyloxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl] acetate;hydrochloride
CID 21398332
[2,3-diacetyloxy-5-(phenylcarbamoyl)phenyl] acetate
CID 14793866

Frequently Asked Questions

What is the IUPAC name of 5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid (CID 123212588) is 5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid is CC(=O)Oc1ccccc1C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is BRQVZDIFMPGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO7/c1-9(19)25-14-5-3-2-4-13(14)15(20)18-12-7-10(16(21)22)6-11(8-12)17(23)24/h2-8H,1H3,(H,18,20)(H,21,22)(H,23,24).
What are the key properties of 5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid?
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 343.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 123212588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).