1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene

C30H44F4O — CID 58953457

About 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene

1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene (PubChem CID 58953457) has the molecular formula C30H44F4O and a molecular weight of 496.67 g/mol. Its IUPAC name is 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
• PubChem CID: 58953457
• Molecular Formula: C30H44F4O
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.33
• IUPAC Name: 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
• SMILES: CCCCCC1CCC(/C=C/C2CCC(CCc3ccc(OCC)c(F)c3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C30H44F4O/c1-3-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-25(17-15-24)18-19-26-20-21-27(35-4-2)29(31)28(26)30(32,33)34/h12-13,20-25H,3-11,14-19H2,1-2H3/b13-12+
• InChIKey: SOBNZIQJMMDYIR-OUKQBFOZSA-N
• XLogP: 9.93
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene?

The IUPAC name of 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene (CID 58953457) is 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene.

What is the SMILES notation for 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene?

The canonical SMILES for 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene is CCCCCC1CCC(/C=C/C2CCC(CCc3ccc(OCC)c(F)c3C(F)(F)F)CC2)CC1.

What is the InChIKey of 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene?

The InChIKey is SOBNZIQJMMDYIR-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H44F4O/c1-3-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-25(17-15-24)18-19-26-20-21-27(35-4-2)29(31)28(26)30(32,33)34/h12-13,20-25H,3-11,14-19H2,1-2H3/b13-12+.

What are the key properties of 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene?

1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene has a molecular weight of 496.67 g/mol, XLogP of 9.93, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 58953457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).