2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene

C34H35F3 — CID 67739102

About 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene

2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene (PubChem CID 67739102) has the molecular formula C34H35F3 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene
• PubChem CID: 67739102
• Molecular Formula: C34H35F3
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.27
• IUPAC Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene
• SMILES: C/C=C/C1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(C)c(F)c5F)cc4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C34H35F3/c1-3-4-23-6-8-24(9-7-23)25-10-12-26(13-11-25)29-18-20-30(32(35)21-29)27-14-16-28(17-15-27)31-19-5-22(2)33(36)34(31)37/h3-5,12,14-21,23-25H,6-11,13H2,1-2H3/b4-3+
• InChIKey: XZNPIFYMQHMHNZ-ONEGZZNKSA-N
• XLogP: 10.31
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene?

The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene (CID 67739102) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene?

The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene is C/C=C/C1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(C)c(F)c5F)cc4)c(F)c3)CC2)CC1.

What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene?

The InChIKey is XZNPIFYMQHMHNZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H35F3/c1-3-4-23-6-8-24(9-7-23)25-10-12-26(13-11-25)29-18-20-30(32(35)21-29)27-14-16-28(17-15-27)31-19-5-22(2)33(36)34(31)37/h3-5,12,14-21,23-25H,6-11,13H2,1-2H3/b4-3+.

What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene?

2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene has a molecular weight of 500.65 g/mol, XLogP of 10.31, 5 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-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene is sourced from PubChem (CID 67739102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).