1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene

C37H42F4O — CID 67738483

About 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene (PubChem CID 67738483) has the molecular formula C37H42F4O and a molecular weight of 578.73 g/mol. Its IUPAC name is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
• PubChem CID: 67738483
• Molecular Formula: C37H42F4O
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.32
• IUPAC Name: 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
• SMILES: C=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C37H42F4O/c1-3-5-6-24-7-9-25(10-8-24)26-11-13-27(14-12-26)30-19-20-31(35(39)34(30)38)28-15-17-29(18-16-28)32-21-22-33(42-23-4-2)37(41)36(32)40/h3,15-22,24-27H,1,4-14,23H2,2H3
• InChIKey: RNGVODMFHYUGDD-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	11.41
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 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene?

The IUPAC name of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene (CID 67738483) is 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene?

The canonical SMILES for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene is C=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.

What is the InChIKey of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene?

The InChIKey is RNGVODMFHYUGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F4O/c1-3-5-6-24-7-9-25(10-8-24)26-11-13-27(14-12-26)30-19-20-31(35(39)34(30)38)28-15-17-29(18-16-28)32-21-22-33(42-23-4-2)37(41)36(32)40/h3,15-22,24-27H,1,4-14,23H2,2H3.

What are the key properties of 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene?

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene has a molecular weight of 578.73 g/mol, XLogP of 11.41, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 67738483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).