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

C35H42F2O — CID 77417289

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

1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene (PubChem CID 77417289) has the molecular formula C35H42F2O and a molecular weight of 516.72 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
• PubChem CID: 77417289
• Molecular Formula: C35H42F2O
• Molecular Weight: 516.72 g/mol
• Exact Mass: 516.32
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
• SMILES: CCCCCc1ccc(C2CCC(C=CCCc3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC2)cc1
• InChI: InChI=1S/C35H42F2O/c1-3-5-6-9-26-12-18-29(19-13-26)30-20-14-27(15-21-30)10-7-8-11-28-16-22-31(23-17-28)32-24-25-33(38-4-2)35(37)34(32)36/h7,10,12-13,16-19,22-25,27,30H,3-6,8-9,11,14-15,20-21H2,1-2H3
• InChIKey: LCKIXBBPNXMEAI-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.72
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene (CID 77417289) is 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene.

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

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene is CCCCCc1ccc(C2CCC(C=CCCc3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC2)cc1.

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

The InChIKey is LCKIXBBPNXMEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2O/c1-3-5-6-9-26-12-18-29(19-13-26)30-20-14-27(15-21-30)10-7-8-11-28-16-22-31(23-17-28)32-24-25-33(38-4-2)35(37)34(32)36/h7,10,12-13,16-19,22-25,27,30H,3-6,8-9,11,14-15,20-21H2,1-2H3.

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

1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene has a molecular weight of 516.72 g/mol, XLogP of 10.23, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene is sourced from PubChem (CID 77417289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).