1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene

C36H58F2O — CID 67895712

About 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene

1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene (PubChem CID 67895712) has the molecular formula C36H58F2O and a molecular weight of 544.86 g/mol. Its IUPAC name is 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene.

Molecular Properties

• Compound Name: 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
• PubChem CID: 67895712
• Molecular Formula: C36H58F2O
• Molecular Weight: 544.86 g/mol
• Exact Mass: 544.45
• IUPAC Name: 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
• SMILES: CCCCCCCC1CCC(C2CCC(CCc3ccc(OCC4CCC(CC)CC4)c(F)c3F)CC2)CC1
• InChI: InChI=1S/C36H58F2O/c1-3-5-6-7-8-9-28-14-19-31(20-15-28)32-21-16-29(17-22-32)18-23-33-24-25-34(36(38)35(33)37)39-26-30-12-10-27(4-2)11-13-30/h24-25,27-32H,3-23,26H2,1-2H3
• InChIKey: JFKKBHPHSFPKSR-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.86
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?

The IUPAC name of 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene (CID 67895712) is 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene.

What is the SMILES notation for 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?

The canonical SMILES for 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene is CCCCCCCC1CCC(C2CCC(CCc3ccc(OCC4CCC(CC)CC4)c(F)c3F)CC2)CC1.

What is the InChIKey of 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?

The InChIKey is JFKKBHPHSFPKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58F2O/c1-3-5-6-7-8-9-28-14-19-31(20-15-28)32-21-16-29(17-22-32)18-23-33-24-25-34(36(38)35(33)37)39-26-30-12-10-27(4-2)11-13-30/h24-25,27-32H,3-23,26H2,1-2H3.

What are the key properties of 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene?

1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene has a molecular weight of 544.86 g/mol, XLogP of 11.47, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 67895712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).