1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene

C36H38F4O — CID 77345864

About 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene

1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene (PubChem CID 77345864) has the molecular formula C36H38F4O and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene.

Molecular Properties

• Compound Name: 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene
• PubChem CID: 77345864
• Molecular Formula: C36H38F4O
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.29
• IUPAC Name: 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene
• SMILES: CC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OC)c(F)c5F)cc4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C36H38F4O/c1-3-4-5-6-23-7-9-24(10-8-23)25-11-13-26(14-12-25)29-19-20-30(34(38)33(29)37)27-15-17-28(18-16-27)31-21-22-32(41-2)36(40)35(31)39/h3-4,13,15-25H,5-12,14H2,1-2H3
• InChIKey: VVGPLNQWTSSAAD-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	10.93
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-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene?

The IUPAC name of 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene (CID 77345864) is 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene.

What is the SMILES notation for 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene?

The canonical SMILES for 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene is CC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OC)c(F)c5F)cc4)c(F)c3F)CC2)CC1.

What is the InChIKey of 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene?

The InChIKey is VVGPLNQWTSSAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4O/c1-3-4-5-6-23-7-9-24(10-8-23)25-11-13-26(14-12-25)29-19-20-30(34(38)33(29)37)27-15-17-28(18-16-27)31-21-22-32(41-2)36(40)35(31)39/h3-4,13,15-25H,5-12,14H2,1-2H3.

What are the key properties of 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene?

1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene has a molecular weight of 562.69 g/mol, XLogP of 10.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 77345864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).