N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide

C38H44FNO4 — CID 163829462

About N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide

N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide (PubChem CID 163829462) has the molecular formula C38H44FNO4 and a molecular weight of 597.77 g/mol. Its IUPAC name is N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide.

Molecular Properties

• Compound Name: N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide
• PubChem CID: 163829462
• Molecular Formula: C38H44FNO4
• Molecular Weight: 597.77 g/mol
• Exact Mass: 597.33
• IUPAC Name: N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide
• SMILES: CCCCC1=CC=C(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc4c(c3)C(=O)OC(C)(C)O4)c(F)c2)C(C)C1
• InChI: InChI=1S/C38H44FNO4/c1-5-6-9-28-12-16-30(26(2)22-28)17-13-29-14-18-31(34(39)23-29)25-40(36(41)21-15-27-10-7-8-11-27)32-19-20-35-33(24-32)37(42)44-38(3,4)43-35/h12,14,16,18-20,23-24,26-27H,5-11,15,21-22,25H2,1-4H3
• InChIKey: OCKWNOUFKRGHJA-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.77
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide?

The IUPAC name of N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide (CID 163829462) is N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide.

What is the SMILES notation for N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide?

The canonical SMILES for N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide is CCCCC1=CC=C(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc4c(c3)C(=O)OC(C)(C)O4)c(F)c2)C(C)C1.

What is the InChIKey of N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide?

The InChIKey is OCKWNOUFKRGHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FNO4/c1-5-6-9-28-12-16-30(26(2)22-28)17-13-29-14-18-31(34(39)23-29)25-40(36(41)21-15-27-10-7-8-11-27)32-19-20-35-33(24-32)37(42)44-38(3,4)43-35/h12,14,16,18-20,23-24,26-27H,5-11,15,21-22,25H2,1-4H3.

What are the key properties of N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide?

N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide has a molecular weight of 597.77 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(4-butyl-6-methylcyclohexa-1,3-dien-1-yl)ethynyl]-2-fluorophenyl]methyl]-3-cyclopentyl-N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 163829462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).