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

C33H44F2O — CID 118886179

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

1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene (PubChem CID 118886179) has the molecular formula C33H44F2O and a molecular weight of 494.71 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
• PubChem CID: 118886179
• Molecular Formula: C33H44F2O
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.34
• IUPAC Name: 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
• SMILES: CCCC1CCC(/C=C/CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC2)CC1
• InChI: InChI=1S/C33H44F2O/c1-3-7-24-10-12-25(13-11-24)8-5-6-9-26-14-16-27(17-15-26)28-18-20-29(21-19-28)30-22-23-31(36-4-2)33(35)32(30)34/h5,8,18-27H,3-4,6-7,9-17H2,1-2H3/b8-5+
• InChIKey: WWRPMVQYGMPGEJ-VMPITWQZSA-N
• XLogP: 10.25
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene?

The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene (CID 118886179) is 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene.

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

The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene is CCCC1CCC(/C=C/CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)cc3)CC2)CC1.

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

The InChIKey is WWRPMVQYGMPGEJ-VMPITWQZSA-N. The full InChI is InChI=1S/C33H44F2O/c1-3-7-24-10-12-25(13-11-24)8-5-6-9-26-14-16-27(17-15-26)28-18-20-29(21-19-28)30-22-23-31(36-4-2)33(35)32(30)34/h5,8,18-27H,3-4,6-7,9-17H2,1-2H3/b8-5+.

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

1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene has a molecular weight of 494.71 g/mol, XLogP of 10.25, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene is sourced from PubChem (CID 118886179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).