1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene

C31H33F3O — CID 77471005

About 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene

1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene (PubChem CID 77471005) has the molecular formula C31H33F3O and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
• PubChem CID: 77471005
• Molecular Formula: C31H33F3O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
• SMILES: CC=CC1CCC(c2ccc(-c3ccc(CCc4ccc(OCC)cc4F)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C31H33F3O/c1-3-5-21-6-11-23(12-7-21)27-18-19-28(31(34)30(27)33)24-13-8-22(9-14-24)10-15-25-16-17-26(35-4-2)20-29(25)32/h3,5,8-9,13-14,16-21,23H,4,6-7,10-12,15H2,1-2H3
• InChIKey: JFHWLAQLKGXXLL-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?

The IUPAC name of 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene (CID 77471005) is 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene.

What is the SMILES notation for 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?

The canonical SMILES for 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene is CC=CC1CCC(c2ccc(-c3ccc(CCc4ccc(OCC)cc4F)cc3)c(F)c2F)CC1.

What is the InChIKey of 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?

The InChIKey is JFHWLAQLKGXXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O/c1-3-5-21-6-11-23(12-7-21)27-18-19-28(31(34)30(27)33)24-13-8-22(9-14-24)10-15-25-16-17-26(35-4-2)20-29(25)32/h3,5,8-9,13-14,16-21,23H,4,6-7,10-12,15H2,1-2H3.

What are the key properties of 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?

1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene has a molecular weight of 478.60 g/mol, XLogP of 8.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-ethoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene is sourced from PubChem (CID 77471005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).