2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene

C34H46F2O — CID 118886183

About 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene

2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene (PubChem CID 118886183) has the molecular formula C34H46F2O and a molecular weight of 508.74 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
• PubChem CID: 118886183
• Molecular Formula: C34H46F2O
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.35
• IUPAC Name: 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
• SMILES: CCCCCC1CCC(/C=C/CCC2CCC(c3ccc(-c4ccc(OC)c(F)c4F)cc3)CC2)CC1
• InChI: InChI=1S/C34H46F2O/c1-3-4-5-8-25-11-13-26(14-12-25)9-6-7-10-27-15-17-28(18-16-27)29-19-21-30(22-20-29)31-23-24-32(37-2)34(36)33(31)35/h6,9,19-28H,3-5,7-8,10-18H2,1-2H3/b9-6+
• InChIKey: GLGPLBRPMIGHRB-RMKNXTFCSA-N
• XLogP: 10.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	10.64
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-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene?

The IUPAC name of 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene (CID 118886183) is 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene.

What is the SMILES notation for 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene?

The canonical SMILES for 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene is CCCCCC1CCC(/C=C/CCC2CCC(c3ccc(-c4ccc(OC)c(F)c4F)cc3)CC2)CC1.

What is the InChIKey of 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene?

The InChIKey is GLGPLBRPMIGHRB-RMKNXTFCSA-N. The full InChI is InChI=1S/C34H46F2O/c1-3-4-5-8-25-11-13-26(14-12-25)9-6-7-10-27-15-17-28(18-16-27)29-19-21-30(22-20-29)31-23-24-32(37-2)34(36)33(31)35/h6,9,19-28H,3-5,7-8,10-18H2,1-2H3/b9-6+.

What are the key properties of 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene?

2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene has a molecular weight of 508.74 g/mol, XLogP of 10.64, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene is sourced from PubChem (CID 118886183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).