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

C42H51F3O — CID 67739673

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

2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene (PubChem CID 67739673) has the molecular formula C42H51F3O and a molecular weight of 628.86 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene
• PubChem CID: 67739673
• Molecular Formula: C42H51F3O
• Molecular Weight: 628.86 g/mol
• Exact Mass: 628.39
• IUPAC Name: 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene
• SMILES: C/C=C/C1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C42H51F3O/c1-3-5-6-7-8-9-10-28-46-40-27-26-38(41(44)42(40)45)35-22-18-33(19-23-35)36-24-25-37(39(43)29-36)34-20-16-32(17-21-34)31-14-12-30(11-4-2)13-15-31/h4,11,18-20,22-27,29-32H,3,5-10,12-17,21,28H2,1-2H3/b11-4+
• InChIKey: CETKYJNVBFBUQI-NYYWCZLTSA-N
• XLogP: 13.13
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.86
LogP ≤ 5	13.13
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-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene?

The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene (CID 67739673) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene.

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

The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene is C/C=C/C1CCC(C2CC=C(c3ccc(-c4ccc(-c5ccc(OCCCCCCCCC)c(F)c5F)cc4)cc3F)CC2)CC1.

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

The InChIKey is CETKYJNVBFBUQI-NYYWCZLTSA-N. The full InChI is InChI=1S/C42H51F3O/c1-3-5-6-7-8-9-10-28-46-40-27-26-38(41(44)42(40)45)35-22-18-33(19-23-35)36-24-25-37(39(43)29-36)34-20-16-32(17-21-34)31-14-12-30(11-4-2)13-15-31/h4,11,18-20,22-27,29-32H,3,5-10,12-17,21,28H2,1-2H3/b11-4+.

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

2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene has a molecular weight of 628.86 g/mol, XLogP of 13.13, 14 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-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene is sourced from PubChem (CID 67739673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).