2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid

C21H17NO4 — CID 54528500

IUPAC2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid
SMILESCc1ccc(Nc2cccc(C(=O)c3ccccc3C(=O)O)c2O)cc1
InChIInChI=1S/C21H17NO4/c1-13-9-11-14(12-10-13)22-18-8-4-7-17(20(18)24)19(23)15-5-2-3-6-16(15)21(25)26/h2-12,22,24H,1H3,(H,25,26)
InChIKeyYUVIOAPBHNEUMG-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid

2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid (PubChem CID 54528500) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid
PubChem CID54528500
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid
SMILESCc1ccc(Nc2cccc(C(=O)c3ccccc3C(=O)O)c2O)cc1
InChIInChI=1S/C21H17NO4/c1-13-9-11-14(12-10-13)22-18-8-4-7-17(20(18)24)19(23)15-5-2-3-6-16(15)21(25)26/h2-12,22,24H,1H3,(H,25,26)
InChIKeyYUVIOAPBHNEUMG-UHFFFAOYSA-N
XLogP4.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxy-4-(4-methylanilino)benzoyl]benzoic acid
CID 21406390
2-(2-methoxy-4-methylbenzoyl)-6-(4-methylanilino)benzoic acid
CID 163704227
2-(4-hydroxyanilino)benzoic acid
CID 11593806
bis(2-anilinophenyl)methanone
CID 141301141
2-chloro-6-(4-methylanilino)phenol
CID 171920198
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
phthalic acid;toluene
CID 174855044
2-(2,4-dihydroxy-3-methylbenzoyl)benzoic acid
CID 21083111
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
N-[2-(4-methylanilino)phenyl]acetamide
CID 21106134
2-(3-chloro-2-hydroxybenzoyl)benzoic acid
CID 15932724

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid?
The IUPAC name of 2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid (CID 54528500) is 2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid.
What is the SMILES notation for 2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid?
The canonical SMILES for 2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid is Cc1ccc(Nc2cccc(C(=O)c3ccccc3C(=O)O)c2O)cc1.
What is the InChIKey of 2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid?
The InChIKey is YUVIOAPBHNEUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-13-9-11-14(12-10-13)22-18-8-4-7-17(20(18)24)19(23)15-5-2-3-6-16(15)21(25)26/h2-12,22,24H,1H3,(H,25,26).
What are the key properties of 2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid?
2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(4-methylanilino)benzoyl]benzoic acid is sourced from PubChem (CID 54528500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).