2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene

C35H42ClF3 — CID 54363230

About 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene

2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene (PubChem CID 54363230) has the molecular formula C35H42ClF3 and a molecular weight of 555.17 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene
• PubChem CID: 54363230
• Molecular Formula: C35H42ClF3
• Molecular Weight: 555.17 g/mol
• Exact Mass: 554.29
• IUPAC Name: 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene
• SMILES: CCCCCCCc1ccc(CCC2CCC(CCc3cc(F)c(-c4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1
• InChI: InChI=1S/C35H42ClF3/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-19-29-22-33(38)35(34(39)23-29)30-20-21-31(36)32(37)24-30/h8-11,20-24,27-28H,2-7,12-19H2,1H3
• InChIKey: UNYPKZJITOACNZ-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 0.00 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.17
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene?

The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene (CID 54363230) is 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene.

What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene?

The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene is CCCCCCCc1ccc(CCC2CCC(CCc3cc(F)c(-c4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1.

What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene?

The InChIKey is UNYPKZJITOACNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClF3/c1-2-3-4-5-6-7-25-8-10-26(11-9-25)12-13-27-14-16-28(17-15-27)18-19-29-22-33(38)35(34(39)23-29)30-20-21-31(36)32(37)24-30/h8-11,20-24,27-28H,2-7,12-19H2,1H3.

What are the key properties of 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene?

2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene has a molecular weight of 555.17 g/mol, XLogP of 11.31, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 54363230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).