1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene

C32H38F4O — CID 90161638

About 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene

1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene (PubChem CID 90161638) has the molecular formula C32H38F4O and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
• PubChem CID: 90161638
• Molecular Formula: C32H38F4O
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.29
• IUPAC Name: 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
• SMILES: C/C=C/CCC1CCC(C2CCC(c3ccc(-c4ccc(O/C=C/C)c(F)c4F)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C32H38F4O/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-26(30(34)29(25)33)27-18-19-28(37-20-4-2)32(36)31(27)35/h3-5,16-24H,6-15H2,1-2H3/b5-3+,20-4+
• InChIKey: OXNLTSVOSSUTLW-DINWQBMFSA-N
• XLogP: 10.26
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene?

The IUPAC name of 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene (CID 90161638) is 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene.

What is the SMILES notation for 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene?

The canonical SMILES for 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene is C/C=C/CCC1CCC(C2CCC(c3ccc(-c4ccc(O/C=C/C)c(F)c4F)c(F)c3F)CC2)CC1.

What is the InChIKey of 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene?

The InChIKey is OXNLTSVOSSUTLW-DINWQBMFSA-N. The full InChI is InChI=1S/C32H38F4O/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25-16-17-26(30(34)29(25)33)27-18-19-28(37-20-4-2)32(36)31(27)35/h3-5,16-24H,6-15H2,1-2H3/b5-3+,20-4+.

What are the key properties of 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene?

1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene has a molecular weight of 514.65 g/mol, XLogP of 10.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene is sourced from PubChem (CID 90161638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).