2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene

C32H42F2O — CID 90161651

About 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene

2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene (PubChem CID 90161651) has the molecular formula C32H42F2O and a molecular weight of 480.68 g/mol. Its IUPAC name is 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene
• PubChem CID: 90161651
• Molecular Formula: C32H42F2O
• Molecular Weight: 480.68 g/mol
• Exact Mass: 480.32
• IUPAC Name: 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene
• SMILES: C/C=C/Oc1ccc(C2CCC(CCc3ccc(C4CCC(CCC)CC4)cc3)CC2)c(F)c1F
• InChI: InChI=1S/C32H42F2O/c1-3-5-23-8-14-26(15-9-23)27-16-10-24(11-17-27)6-7-25-12-18-28(19-13-25)29-20-21-30(35-22-4-2)32(34)31(29)33/h4,10-11,16-17,20-23,25-26,28H,3,5-9,12-15,18-19H2,1-2H3/b22-4+
• InChIKey: HUHSIEPDFHCVNS-LKNXVUQUSA-N
• XLogP: 9.86
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.68
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene?

The IUPAC name of 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene (CID 90161651) is 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene.

What is the SMILES notation for 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene?

The canonical SMILES for 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene is C/C=C/Oc1ccc(C2CCC(CCc3ccc(C4CCC(CCC)CC4)cc3)CC2)c(F)c1F.

What is the InChIKey of 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene?

The InChIKey is HUHSIEPDFHCVNS-LKNXVUQUSA-N. The full InChI is InChI=1S/C32H42F2O/c1-3-5-23-8-14-26(15-9-23)27-16-10-24(11-17-27)6-7-25-12-18-28(19-13-25)29-20-21-30(35-22-4-2)32(34)31(29)33/h4,10-11,16-17,20-23,25-26,28H,3,5-9,12-15,18-19H2,1-2H3/b22-4+.

What are the key properties of 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene?

2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene has a molecular weight of 480.68 g/mol, XLogP of 9.86, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene is sourced from PubChem (CID 90161651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).