2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene

C36H39F3O — CID 67739466

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene (PubChem CID 67739466) has the molecular formula C36H39F3O and a molecular weight of 544.70 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
• PubChem CID: 67739466
• Molecular Formula: C36H39F3O
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30
• IUPAC Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
• SMILES: C=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C36H39F3O/c1-3-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)31-19-18-30(23-33(31)37)27-12-16-29(17-13-27)32-20-21-34(40-22-4-2)36(39)35(32)38/h4,12-14,16-21,23-26H,2-3,5-11,15,22H2,1H3
• InChIKey: HLWSXINFBHBHIQ-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	10.79
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-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene (CID 67739466) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene?

The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene is C=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCC)CC5)CC4)c(F)c3)cc2)c(F)c1F.

What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene?

The InChIKey is HLWSXINFBHBHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3O/c1-3-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)31-19-18-30(23-33(31)37)27-12-16-29(17-13-27)32-20-21-34(40-22-4-2)36(39)35(32)38/h4,12-14,16-21,23-26H,2-3,5-11,15,22H2,1H3.

What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene?

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene has a molecular weight of 544.70 g/mol, XLogP of 10.79, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene is sourced from PubChem (CID 67739466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).