4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid

C28H38N2O3 — CID 22596842

About 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid

4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 22596842) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid
• PubChem CID: 22596842
• Molecular Formula: C28H38N2O3
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.29
• IUPAC Name: 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid
• SMILES: CCCCCCN(C(=O)Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H38N2O3/c1-6-7-8-9-18-30(26(33)29-21-12-10-20(11-13-21)25(31)32)22-14-15-23-24(19-22)28(4,5)17-16-27(23,2)3/h10-15,19H,6-9,16-18H2,1-5H3,(H,29,33)(H,31,32)
• InChIKey: QNWYDHIBRDOIQK-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid?

The IUPAC name of 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid (CID 22596842) is 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid?

The canonical SMILES for 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid is CCCCCCN(C(=O)Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid?

The InChIKey is QNWYDHIBRDOIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-6-7-8-9-18-30(26(33)29-21-12-10-20(11-13-21)25(31)32)22-14-15-23-24(19-22)28(4,5)17-16-27(23,2)3/h10-15,19H,6-9,16-18H2,1-5H3,(H,29,33)(H,31,32).

What are the key properties of 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid?

4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 450.62 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 22596842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).