2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid

C32H43NO3 — CID 67559413

About 2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid

2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid (PubChem CID 67559413) has the molecular formula C32H43NO3 and a molecular weight of 489.70 g/mol. Its IUPAC name is 2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid
• PubChem CID: 67559413
• Molecular Formula: C32H43NO3
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.32
• IUPAC Name: 2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid
• SMILES: CCCCCCCCC=C(C(=O)Nc1ccccc1C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C32H43NO3/c1-6-7-8-9-10-11-12-15-24(29(34)33-28-17-14-13-16-25(28)30(35)36)23-18-19-26-27(22-23)32(4,5)21-20-31(26,2)3/h13-19,22H,6-12,20-21H2,1-5H3,(H,33,34)(H,35,36)
• InChIKey: BGSJIXWMKZONGV-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid?

The IUPAC name of 2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid (CID 67559413) is 2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid.

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

The canonical SMILES for 2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid is CCCCCCCCC=C(C(=O)Nc1ccccc1C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid?

The InChIKey is BGSJIXWMKZONGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO3/c1-6-7-8-9-10-11-12-15-24(29(34)33-28-17-14-13-16-25(28)30(35)36)23-18-19-26-27(22-23)32(4,5)21-20-31(26,2)3/h13-19,22H,6-12,20-21H2,1-5H3,(H,33,34)(H,35,36).

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

2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid has a molecular weight of 489.70 g/mol, XLogP of 8.51, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)undec-2-enoylamino]benzoic acid is sourced from PubChem (CID 67559413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).