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

C30H36F4O — CID 90161636

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

1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 90161636) has the molecular formula C30H36F4O and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

• Compound Name: 1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
• PubChem CID: 90161636
• Molecular Formula: C30H36F4O
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.27
• IUPAC Name: 1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
• SMILES: C/C=C/Oc1ccc(-c2ccc(C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C30H36F4O/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-24(28(32)27(23)31)25-16-17-26(35-18-4-2)30(34)29(25)33/h4,14-22H,3,5-13H2,1-2H3/b18-4+
• InChIKey: JNCXHNCRGQKZTB-JJPRUIFNSA-N
• XLogP: 9.70
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	9.70
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 1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?

The IUPAC name of 1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 90161636) is 1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

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

The canonical SMILES for 1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is C/C=C/Oc1ccc(-c2ccc(C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2F)c(F)c1F.

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

The InChIKey is JNCXHNCRGQKZTB-JJPRUIFNSA-N. The full InChI is InChI=1S/C30H36F4O/c1-3-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-24(28(32)27(23)31)25-16-17-26(35-18-4-2)30(34)29(25)33/h4,14-22H,3,5-13H2,1-2H3/b18-4+.

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

1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 488.61 g/mol, XLogP of 9.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 90161636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).