6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one

C37H48FNO — CID 142180031

About 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one

6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one (PubChem CID 142180031) has the molecular formula C37H48FNO and a molecular weight of 541.80 g/mol. Its IUPAC name is 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one.

Molecular Properties

• Compound Name: 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one
• PubChem CID: 142180031
• Molecular Formula: C37H48FNO
• Molecular Weight: 541.80 g/mol
• Exact Mass: 541.37
• IUPAC Name: 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one
• SMILES: CCCCC(CCC=CC1=NC(C2(c3ccccc3F)CCCC2)=CCC1)CCCCC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H48FNO/c1-3-4-14-30(16-6-10-21-35(40)31-25-23-29(2)24-26-31)15-5-7-17-32-18-13-22-36(39-32)37(27-11-12-28-37)33-19-8-9-20-34(33)38/h7-9,17,19-20,22-26,30H,3-6,10-16,18,21,27-28H2,1-2H3
• InChIKey: ZBEYTGSANVUROJ-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.80
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
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 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one?

The IUPAC name of 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one (CID 142180031) is 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one.

What is the SMILES notation for 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one?

The canonical SMILES for 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one is CCCCC(CCC=CC1=NC(C2(c3ccccc3F)CCCC2)=CCC1)CCCCC(=O)c1ccc(C)cc1.

What is the InChIKey of 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one?

The InChIKey is ZBEYTGSANVUROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48FNO/c1-3-4-14-30(16-6-10-21-35(40)31-25-23-29(2)24-26-31)15-5-7-17-32-18-13-22-36(39-32)37(27-11-12-28-37)33-19-8-9-20-34(33)38/h7-9,17,19-20,22-26,30H,3-6,10-16,18,21,27-28H2,1-2H3.

What are the key properties of 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one?

6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one has a molecular weight of 541.80 g/mol, XLogP of 10.65, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-10-[6-[1-(2-fluorophenyl)cyclopentyl]-3,4-dihydropyridin-2-yl]-1-(4-methylphenyl)dec-9-en-1-one is sourced from PubChem (CID 142180031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).