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

C₂₀H₂₁NO₃ — CID 152596617

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 Name: 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid
• PubChem CID: 152596617
• Molecular Formula: C₂₀H₂₁NO₃
• Molecular Weight: 323.39 g/mol
• Exact Mass: 323.15
• IUPAC Name: 3-amino-2-(4-cyclohexylbenzoyl)benzoic acid
• SMILES: Nc1cccc(C(=O)O)c1C(=O)c1ccc(C2CCCCC2)cc1
• InChI: 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)
• InChIKey: YWPNZHDGVFDAKP-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.39
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 152596617 — identifiers, structure, computed properties (public domain)

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