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

C34H40F2O — CID 77417265

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

2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene (PubChem CID 77417265) has the molecular formula C34H40F2O and a molecular weight of 502.69 g/mol. Its IUPAC name is 2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene
• PubChem CID: 77417265
• Molecular Formula: C34H40F2O
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.30
• IUPAC Name: 2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene
• SMILES: CCCOc1ccc(C2CCC(C=CCCc3ccc(-c4ccc(CCC)cc4)cc3)CC2)c(F)c1F
• InChI: InChI=1S/C34H40F2O/c1-3-7-25-10-16-28(17-11-25)29-18-12-26(13-19-29)8-5-6-9-27-14-20-30(21-15-27)31-22-23-32(37-24-4-2)34(36)33(31)35/h6,9-13,16-19,22-23,27,30H,3-5,7-8,14-15,20-21,24H2,1-2H3
• InChIKey: ZLMWAZHKWBSCAB-UHFFFAOYSA-N
• XLogP: 9.84
• 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	502.69
LogP ≤ 5	9.84
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-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene?

The IUPAC name of 2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene (CID 77417265) is 2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene.

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

The canonical SMILES for 2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene is CCCOc1ccc(C2CCC(C=CCCc3ccc(-c4ccc(CCC)cc4)cc3)CC2)c(F)c1F.

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

The InChIKey is ZLMWAZHKWBSCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2O/c1-3-7-25-10-16-28(17-11-25)29-18-12-26(13-19-29)8-5-6-9-27-14-20-30(21-15-27)31-22-23-32(37-24-4-2)34(36)33(31)35/h6,9-13,16-19,22-23,27,30H,3-5,7-8,14-15,20-21,24H2,1-2H3.

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

2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene has a molecular weight of 502.69 g/mol, XLogP of 9.84, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene is sourced from PubChem (CID 77417265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).