1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene

C39H45F3O — CID 77345751

About 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene

1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (PubChem CID 77345751) has the molecular formula C39H45F3O and a molecular weight of 586.78 g/mol. Its IUPAC name is 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
• PubChem CID: 77345751
• Molecular Formula: C39H45F3O
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.34
• IUPAC Name: 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
• SMILES: CCC=COc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C39H45F3O/c1-3-5-7-8-27-9-11-28(12-10-27)29-13-17-31(18-14-29)34-22-21-33(26-36(34)40)30-15-19-32(20-16-30)35-23-24-37(39(42)38(35)41)43-25-6-4-2/h6,15-17,19-29H,3-5,7-14,18H2,1-2H3
• InChIKey: RNAKJHQXOGMJOJ-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	12.31
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?

The IUPAC name of 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene (CID 77345751) is 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene.

What is the SMILES notation for 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?

The canonical SMILES for 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is CCC=COc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(CCCCC)CC5)CC4)c(F)c3)cc2)c(F)c1F.

What is the InChIKey of 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?

The InChIKey is RNAKJHQXOGMJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3O/c1-3-5-7-8-27-9-11-28(12-10-27)29-13-17-31(18-14-29)34-22-21-33(26-36(34)40)30-15-19-32(20-16-30)35-23-24-37(39(42)38(35)41)43-25-6-4-2/h6,15-17,19-29H,3-5,7-14,18H2,1-2H3.

What are the key properties of 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene?

1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene has a molecular weight of 586.78 g/mol, XLogP of 12.31, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-1-enoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene is sourced from PubChem (CID 77345751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).