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

C27H37NO2 — CID 139786105

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

4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid (PubChem CID 139786105) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
• PubChem CID: 139786105
• Molecular Formula: C27H37NO2
• Molecular Weight: 407.60 g/mol
• Exact Mass: 407.28
• IUPAC Name: 4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
• SMILES: CCCCCCN(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C27H37NO2/c1-6-7-8-9-18-28(21-12-10-20(11-13-21)25(29)30)22-14-15-23-24(19-22)27(4,5)17-16-26(23,2)3/h10-15,19H,6-9,16-18H2,1-5H3,(H,29,30)
• InChIKey: ZNVGXEFROXHLFS-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.60
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
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)amino]benzoic acid?

The IUPAC name of 4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid (CID 139786105) is 4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid.

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

The canonical SMILES for 4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid is CCCCCCN(c1ccc(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)amino]benzoic acid?

The InChIKey is ZNVGXEFROXHLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2/c1-6-7-8-9-18-28(21-12-10-20(11-13-21)25(29)30)22-14-15-23-24(19-22)27(4,5)17-16-26(23,2)3/h10-15,19H,6-9,16-18H2,1-5H3,(H,29,30).

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

4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid has a molecular weight of 407.60 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 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)amino]benzoic acid is sourced from PubChem (CID 139786105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).