2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid

C17H15NO5 — CID 142866220

IUPAC2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1
InChIInChI=1S/C17H15NO5/c1-10-6-7-15(14(8-10)17(21)22)18-16(20)12-4-3-5-13(9-12)23-11(2)19/h3-9H,1-2H3,(H,18,20)(H,21,22)
InChIKeyXXAKEZLTEVVGPZ-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.87
Rot. Bonds4

About 2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid

2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid (PubChem CID 142866220) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid
PubChem CID142866220
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1
InChIInChI=1S/C17H15NO5/c1-10-6-7-15(14(8-10)17(21)22)18-16(20)12-4-3-5-13(9-12)23-11(2)19/h3-9H,1-2H3,(H,18,20)(H,21,22)
InChIKeyXXAKEZLTEVVGPZ-UHFFFAOYSA-N
XLogP2.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-hydroxybenzoyl)amino]-5-methylbenzoic acid
CID 24700759
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
2-[(3-acetyloxybenzoyl)amino]-4-phenylbenzoic acid;ethane
CID 143240188
2-[(3,5-dihydroxybenzoyl)amino]-5-methylbenzoic acid
CID 107702371
[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927899
[3-[[3-[[2-(4-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927917
[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928136
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042
2-[[3-(cyclopropanecarbonylamino)benzoyl]amino]-5-methylbenzoic acid
CID 17172311
5-methyl-2-(pyridine-4-carbonylamino)benzoic acid
CID 24701556
5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzoic acid
CID 106752492

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid (CID 142866220) is 2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid is CC(=O)Oc1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1.
What is the InChIKey of 2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid?
The InChIKey is XXAKEZLTEVVGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10-6-7-15(14(8-10)17(21)22)18-16(20)12-4-3-5-13(9-12)23-11(2)19/h3-9H,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid?
2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 142866220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).