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

C27H40F2O2 — CID 67863508

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

2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene (PubChem CID 67863508) has the molecular formula C27H40F2O2 and a molecular weight of 434.61 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
• PubChem CID: 67863508
• Molecular Formula: C27H40F2O2
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.30
• IUPAC Name: 2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
• SMILES: CCCCCC1CCC(C2CCC(/C=C/COc3ccc(OC)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C27H40F2O2/c1-3-4-5-7-20-9-13-22(14-10-20)23-15-11-21(12-16-23)8-6-19-31-25-18-17-24(30-2)26(28)27(25)29/h6,8,17-18,20-23H,3-5,7,9-16,19H2,1-2H3/b8-6+
• InChIKey: HTKVOSGHRHMYDC-SOFGYWHQSA-N
• XLogP: 8.10
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene?

The IUPAC name of 2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene (CID 67863508) is 2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene.

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

The canonical SMILES for 2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene is CCCCCC1CCC(C2CCC(/C=C/COc3ccc(OC)c(F)c3F)CC2)CC1.

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

The InChIKey is HTKVOSGHRHMYDC-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H40F2O2/c1-3-4-5-7-20-9-13-22(14-10-20)23-15-11-21(12-16-23)8-6-19-31-25-18-17-24(30-2)26(28)27(25)29/h6,8,17-18,20-23H,3-5,7,9-16,19H2,1-2H3/b8-6+.

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

2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene has a molecular weight of 434.61 g/mol, XLogP of 8.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene is sourced from PubChem (CID 67863508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).