2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene

C30H31F3 — CID 77470859

About 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene

2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene (PubChem CID 77470859) has the molecular formula C30H31F3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene
• PubChem CID: 77470859
• Molecular Formula: C30H31F3
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.24
• IUPAC Name: 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene
• SMILES: CCCC1CCC(c2ccc(-c3ccc(C=Cc4ccc(C)c(F)c4)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C30H31F3/c1-3-4-21-9-13-24(14-10-21)26-17-18-27(30(33)29(26)32)25-15-11-22(12-16-25)7-8-23-6-5-20(2)28(31)19-23/h5-8,11-12,15-19,21,24H,3-4,9-10,13-14H2,1-2H3
• InChIKey: SQXPWKCZJYCBBU-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene?

The IUPAC name of 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene (CID 77470859) is 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene?

The canonical SMILES for 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccc(-c3ccc(C=Cc4ccc(C)c(F)c4)cc3)c(F)c2F)CC1.

What is the InChIKey of 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene?

The InChIKey is SQXPWKCZJYCBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3/c1-3-4-21-9-13-24(14-10-21)26-17-18-27(30(33)29(26)32)25-15-11-22(12-16-25)7-8-23-6-5-20(2)28(31)19-23/h5-8,11-12,15-19,21,24H,3-4,9-10,13-14H2,1-2H3.

What are the key properties of 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene?

2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene has a molecular weight of 448.57 g/mol, XLogP of 9.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 77470859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).