2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene

C32H36F4O — CID 139873730

About 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene (PubChem CID 139873730) has the molecular formula C32H36F4O and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene
• PubChem CID: 139873730
• Molecular Formula: C32H36F4O
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.27
• IUPAC Name: 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene
• SMILES: C/C=C/CCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C32H36F4O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-30(29(33)21-25)37-32(35)36/h2-3,13-14,16-23,32H,4-12,15H2,1H3/b3-2+
• InChIKey: DYJKYDSDEKHYHE-NSCUHMNNSA-N
• XLogP: 9.60
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	9.60
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 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene?

The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene (CID 139873730) is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene.

What is the SMILES notation for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene?

The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene is C/C=C/CCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)CC1.

What is the InChIKey of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene?

The InChIKey is DYJKYDSDEKHYHE-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H36F4O/c1-2-3-4-5-22-6-8-23(9-7-22)10-11-24-13-18-28-27(20-24)17-16-26(31(28)34)15-12-25-14-19-30(29(33)21-25)37-32(35)36/h2-3,13-14,16-23,32H,4-12,15H2,1H3/b3-2+.

What are the key properties of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene?

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene has a molecular weight of 512.63 g/mol, XLogP of 9.60, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene is sourced from PubChem (CID 139873730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).