2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene

C32H42F2O — CID 77417322

About 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene

2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 77417322) has the molecular formula C32H42F2O and a molecular weight of 480.68 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
• PubChem CID: 77417322
• Molecular Formula: C32H42F2O
• Molecular Weight: 480.68 g/mol
• Exact Mass: 480.32
• IUPAC Name: 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene
• SMILES: CCCc1ccc(CCC=CC2CCC(C3CCC(c4ccc(OC)c(F)c4F)CC3)CC2)cc1
• InChI: InChI=1S/C32H42F2O/c1-3-6-23-9-11-24(12-10-23)7-4-5-8-25-13-15-26(16-14-25)27-17-19-28(20-18-27)29-21-22-30(35-2)32(34)31(29)33/h5,8-12,21-22,25-28H,3-4,6-7,13-20H2,1-2H3
• InChIKey: LNYROWLSMFGWMX-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.68
LogP ≤ 5	9.20
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 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene?

The IUPAC name of 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene (CID 77417322) is 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene.

What is the SMILES notation for 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene?

The canonical SMILES for 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene is CCCc1ccc(CCC=CC2CCC(C3CCC(c4ccc(OC)c(F)c4F)CC3)CC2)cc1.

What is the InChIKey of 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene?

The InChIKey is LNYROWLSMFGWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2O/c1-3-6-23-9-11-24(12-10-23)7-4-5-8-25-13-15-26(16-14-25)27-17-19-28(20-18-27)29-21-22-30(35-2)32(34)31(29)33/h5,8-12,21-22,25-28H,3-4,6-7,13-20H2,1-2H3.

What are the key properties of 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene?

2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 480.68 g/mol, XLogP of 9.20, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-methoxy-4-[4-[4-[4-(4-propylphenyl)but-1-enyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 77417322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).