2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid

C37H40N2O3 — CID 177366961

About 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid

2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid (PubChem CID 177366961) has the molecular formula C37H40N2O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid
• PubChem CID: 177366961
• Molecular Formula: C37H40N2O3
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.30
• IUPAC Name: 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid
• SMILES: CC(C)=C(C)c1cc(C(=O)NCc2cccc(N)c2)ccc1C(C)C(C)Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C37H40N2O3/c1-23(2)25(4)35-21-30(36(40)39-22-28-9-8-10-31(38)20-28)17-18-32(35)26(5)24(3)19-27-13-15-29(16-14-27)33-11-6-7-12-34(33)37(41)42/h6-18,20-21,24,26H,19,22,38H2,1-5H3,(H,39,40)(H,41,42)
• InChIKey: DACVLJOTCYBILI-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 92.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid (CID 177366961) is 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid is CC(C)=C(C)c1cc(C(=O)NCc2cccc(N)c2)ccc1C(C)C(C)Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid?

The InChIKey is DACVLJOTCYBILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O3/c1-23(2)25(4)35-21-30(36(40)39-22-28-9-8-10-31(38)20-28)17-18-32(35)26(5)24(3)19-27-13-15-29(16-14-27)33-11-6-7-12-34(33)37(41)42/h6-18,20-21,24,26H,19,22,38H2,1-5H3,(H,39,40)(H,41,42).

What are the key properties of 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid?

2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid has a molecular weight of 560.74 g/mol, XLogP of 8.36, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[(3-aminophenyl)methylcarbamoyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid is sourced from PubChem (CID 177366961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).