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

C38H43F3O — CID 77345719

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

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene (PubChem CID 77345719) has the molecular formula C38H43F3O and a molecular weight of 572.75 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
• PubChem CID: 77345719
• Molecular Formula: C38H43F3O
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.33
• IUPAC Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
• SMILES: CC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C38H43F3O/c1-3-5-6-7-26-8-10-27(11-9-26)28-12-16-30(17-13-28)33-21-20-32(25-35(33)39)29-14-18-31(19-15-29)34-22-23-36(42-24-4-2)38(41)37(34)40/h3,5,14-16,18-23,25-28H,4,6-13,17,24H2,1-2H3
• InChIKey: PAKBYSDCEPWHLH-UHFFFAOYSA-N
• XLogP: 11.57
• 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	572.75
LogP ≤ 5	11.57
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-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene (CID 77345719) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene.

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

The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene is CC=CCCC1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCC)c(F)c5F)cc4)cc3F)CC2)CC1.

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

The InChIKey is PAKBYSDCEPWHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3O/c1-3-5-6-7-26-8-10-27(11-9-26)28-12-16-30(17-13-28)33-21-20-32(25-35(33)39)29-14-18-31(19-15-29)34-22-23-36(42-24-4-2)38(41)37(34)40/h3,5,14-16,18-23,25-28H,4,6-13,17,24H2,1-2H3.

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

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene has a molecular weight of 572.75 g/mol, XLogP of 11.57, 10 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-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene is sourced from PubChem (CID 77345719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).