4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid

C16H15NO4 — CID 20848418

IUPAC4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid
SMILESCc1ccc(N(C=O)Cc2ccc(C(=O)O)cc2)cc1O
InChIInChI=1S/C16H15NO4/c1-11-2-7-14(8-15(11)19)17(10-18)9-12-3-5-13(6-4-12)16(20)21/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyJEVPYNQFVJDGGS-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.56
Rot. Bonds5

About 4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid

4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid (PubChem CID 20848418) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid
PubChem CID20848418
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid
SMILESCc1ccc(N(C=O)Cc2ccc(C(=O)O)cc2)cc1O
InChIInChI=1S/C16H15NO4/c1-11-2-7-14(8-15(11)19)17(10-18)9-12-3-5-13(6-4-12)16(20)21/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyJEVPYNQFVJDGGS-UHFFFAOYSA-N
XLogP2.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid?
The IUPAC name of 4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid (CID 20848418) is 4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid is Cc1ccc(N(C=O)Cc2ccc(C(=O)O)cc2)cc1O.
What is the InChIKey of 4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid?
The InChIKey is JEVPYNQFVJDGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-11-2-7-14(8-15(11)19)17(10-18)9-12-3-5-13(6-4-12)16(20)21/h2-8,10,19H,9H2,1H3,(H,20,21).
What are the key properties of 4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid?
4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 20848418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).