4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid

C17H15NO7 — CID 175384350

IUPAC4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid
SMILESCC(=O)Oc1cc(O)cc(C(=O)NCc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C17H15NO7/c1-9(19)25-14-7-12(20)6-13(15(14)21)16(22)18-8-10-2-4-11(5-3-10)17(23)24/h2-7,20-21H,8H2,1H3,(H,18,22)(H,23,24)
InChIKeyBZLOFUWRSDQMED-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.65
Rot. Bonds5

About 4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid

4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid (PubChem CID 175384350) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid
PubChem CID175384350
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid
SMILESCC(=O)Oc1cc(O)cc(C(=O)NCc2ccc(C(=O)O)cc2)c1O
InChIInChI=1S/C17H15NO7/c1-9(19)25-14-7-12(20)6-13(15(14)21)16(22)18-8-10-2-4-11(5-3-10)17(23)24/h2-7,20-21H,8H2,1H3,(H,18,22)(H,23,24)
InChIKeyBZLOFUWRSDQMED-UHFFFAOYSA-N
XLogP1.65
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3,5-diacetyloxybenzoyl)amino]methyl]benzoic acid
CID 2976254
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
3-[[[3-(carboxymethyl)-2,5-dihydroxybenzoyl]amino]methyl]benzoic acid
CID 156760560
4-(benzamidomethyl)benzoic acid
CID 10879683
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
4-hydroxy-N-[(4-hydroxyphenyl)methyl]-2-methylbenzamide
CID 103867255
4-[[[2-(2-ethoxyethoxy)benzoyl]amino]methyl]benzoic acid
CID 119165428
4-[[(2,3-difluorobenzoyl)amino]methyl]benzoic acid
CID 62648639
[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746
4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid
CID 103790087
N-[(4-hydroxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 115577613
4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
CID 103925447

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid (CID 175384350) is 4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid is CC(=O)Oc1cc(O)cc(C(=O)NCc2ccc(C(=O)O)cc2)c1O.
What is the InChIKey of 4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid?
The InChIKey is BZLOFUWRSDQMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-9(19)25-14-7-12(20)6-13(15(14)21)16(22)18-8-10-2-4-11(5-3-10)17(23)24/h2-7,20-21H,8H2,1H3,(H,18,22)(H,23,24).
What are the key properties of 4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid?
4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid has a molecular weight of 345.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-acetyloxy-2,5-dihydroxybenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 175384350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).