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

C40H49F3O — CID 67737524

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

2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene (PubChem CID 67737524) has the molecular formula C40H49F3O and a molecular weight of 602.82 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
• PubChem CID: 67737524
• Molecular Formula: C40H49F3O
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.37
• IUPAC Name: 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
• SMILES: C/C=C/C1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCC)c(F)c5F)cc4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C40H49F3O/c1-3-5-6-7-8-26-44-38-25-24-36(39(42)40(38)43)33-20-18-32(19-21-33)35-23-22-34(27-37(35)41)31-16-14-30(15-17-31)29-12-10-28(9-4-2)11-13-29/h4,9,18-25,27-31H,3,5-8,10-17,26H2,1-2H3/b9-4+
• InChIKey: NZNIRZUZJRPXPP-RUDMXATFSA-N
• XLogP: 12.44
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene (CID 67737524) is 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene.

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

The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene is C/C=C/C1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCCCCCCC)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]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene?

The InChIKey is NZNIRZUZJRPXPP-RUDMXATFSA-N. The full InChI is InChI=1S/C40H49F3O/c1-3-5-6-7-8-26-44-38-25-24-36(39(42)40(38)43)33-20-18-32(19-21-33)35-23-22-34(27-37(35)41)31-16-14-30(15-17-31)29-12-10-28(9-4-2)11-13-29/h4,9,18-25,27-31H,3,5-8,10-17,26H2,1-2H3/b9-4+.

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

2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene has a molecular weight of 602.82 g/mol, XLogP of 12.44, 12 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-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene is sourced from PubChem (CID 67737524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).