3-amino-2-(4-cyclohexylbenzoyl)benzoic acid

C20H21NO3 — CID 152596617

IUPAC3-amino-2-(4-cyclohexylbenzoyl)benzoic acid
SMILESNc1cccc(C(=O)O)c1C(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H21NO3/c21-17-8-4-7-16(20(23)24)18(17)19(22)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6,21H2,(H,23,24)
InChIKeyYWPNZHDGVFDAKP-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.25
Rot. Bonds4

About 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid

3-amino-2-(4-cyclohexylbenzoyl)benzoic acid (PubChem CID 152596617) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-cyclohexylbenzoyl)benzoic acid
PubChem CID152596617
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-amino-2-(4-cyclohexylbenzoyl)benzoic acid
SMILESNc1cccc(C(=O)O)c1C(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H21NO3/c21-17-8-4-7-16(20(23)24)18(17)19(22)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6,21H2,(H,23,24)
InChIKeyYWPNZHDGVFDAKP-UHFFFAOYSA-N
XLogP4.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid?
The IUPAC name of 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid (CID 152596617) is 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid?
The canonical SMILES for 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid is Nc1cccc(C(=O)O)c1C(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid?
The InChIKey is YWPNZHDGVFDAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c21-17-8-4-7-16(20(23)24)18(17)19(22)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6,21H2,(H,23,24).
What are the key properties of 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid?
3-amino-2-(4-cyclohexylbenzoyl)benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid is sourced from PubChem (CID 152596617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).