1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene

C24H34ClFO — CID 19097896

About 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene

1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene (PubChem CID 19097896) has the molecular formula C24H34ClFO and a molecular weight of 392.99 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene.

Molecular Properties

• Compound Name: 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
• PubChem CID: 19097896
• Molecular Formula: C24H34ClFO
• Molecular Weight: 392.99 g/mol
• Exact Mass: 392.23
• IUPAC Name: 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
• SMILES: COC/C=C/C1CCC(C2CCC(CCc3ccc(Cl)c(F)c3)CC2)CC1
• InChI: InChI=1S/C24H34ClFO/c1-27-16-2-3-18-6-11-21(12-7-18)22-13-8-19(9-14-22)4-5-20-10-15-23(25)24(26)17-20/h2-3,10,15,17-19,21-22H,4-9,11-14,16H2,1H3/b3-2+
• InChIKey: OBJPXJLGSMYPDO-NSCUHMNNSA-N
• XLogP: 7.23
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.99
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?

The IUPAC name of 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene (CID 19097896) is 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene.

What is the SMILES notation for 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?

The canonical SMILES for 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene is COC/C=C/C1CCC(C2CCC(CCc3ccc(Cl)c(F)c3)CC2)CC1.

What is the InChIKey of 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?

The InChIKey is OBJPXJLGSMYPDO-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H34ClFO/c1-27-16-2-3-18-6-11-21(12-7-18)22-13-8-19(9-14-22)4-5-20-10-15-23(25)24(26)17-20/h2-3,10,15,17-19,21-22H,4-9,11-14,16H2,1H3/b3-2+.

What are the key properties of 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene?

1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene has a molecular weight of 392.99 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 19097896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).