2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid

C17H15NO7 — CID 666497

IUPAC2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid
SMILESCOc1cc(C(=O)Nc2ccc(O)cc2C(=O)O)ccc1OC(C)=O
InChIInChI=1S/C17H15NO7/c1-9(19)25-14-6-3-10(7-15(14)24-2)16(21)18-13-5-4-11(20)8-12(13)17(22)23/h3-8,20H,1-2H3,(H,18,21)(H,22,23)
InChIKeyCPZAYBBKCUHCEH-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.28
Rot. Bonds5

About 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid

2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid (PubChem CID 666497) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid
PubChem CID666497
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Name2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid
SMILESCOc1cc(C(=O)Nc2ccc(O)cc2C(=O)O)ccc1OC(C)=O
InChIInChI=1S/C17H15NO7/c1-9(19)25-14-6-3-10(7-15(14)24-2)16(21)18-13-5-4-11(20)8-12(13)17(22)23/h3-8,20H,1-2H3,(H,18,21)(H,22,23)
InChIKeyCPZAYBBKCUHCEH-UHFFFAOYSA-N
XLogP2.28
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_F(2)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid (CID 666497) is 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid is COc1cc(C(=O)Nc2ccc(O)cc2C(=O)O)ccc1OC(C)=O.
What is the InChIKey of 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid?
The InChIKey is CPZAYBBKCUHCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-9(19)25-14-6-3-10(7-15(14)24-2)16(21)18-13-5-4-11(20)8-12(13)17(22)23/h3-8,20H,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid?
2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid has a molecular weight of 345.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyloxy-3-methoxybenzoyl)amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 666497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).