1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene

C33H43F3O — CID 118888425

About 1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene

1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene (PubChem CID 118888425) has the molecular formula C33H43F3O and a molecular weight of 512.70 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
• PubChem CID: 118888425
• Molecular Formula: C33H43F3O
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.33
• IUPAC Name: 1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
• SMILES: CCCCOc1ccc(-c2ccc(C3CCC(CC/C=C/C4CCC(C)CC4)CC3)cc2F)c(F)c1F
• InChI: InChI=1S/C33H43F3O/c1-3-4-21-37-31-20-19-29(32(35)33(31)36)28-18-17-27(22-30(28)34)26-15-13-25(14-16-26)8-6-5-7-24-11-9-23(2)10-12-24/h5,7,17-20,22-26H,3-4,6,8-16,21H2,1-2H3/b7-5+
• InChIKey: YURGLKXWGFQBBS-FNORWQNLSA-N
• XLogP: 10.39
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	10.39
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 1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene?

The IUPAC name of 1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene (CID 118888425) is 1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene.

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

The canonical SMILES for 1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene is CCCCOc1ccc(-c2ccc(C3CCC(CC/C=C/C4CCC(C)CC4)CC3)cc2F)c(F)c1F.

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

The InChIKey is YURGLKXWGFQBBS-FNORWQNLSA-N. The full InChI is InChI=1S/C33H43F3O/c1-3-4-21-37-31-20-19-29(32(35)33(31)36)28-18-17-27(22-30(28)34)26-15-13-25(14-16-26)8-6-5-7-24-11-9-23(2)10-12-24/h5,7,17-20,22-26H,3-4,6,8-16,21H2,1-2H3/b7-5+.

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

1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene has a molecular weight of 512.70 g/mol, XLogP of 10.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxy-2,3-difluoro-4-[2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene is sourced from PubChem (CID 118888425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).