2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane

C31H44ClFO — CID 89046705

About 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane

2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane (PubChem CID 89046705) has the molecular formula C31H44ClFO and a molecular weight of 487.14 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane.

Molecular Properties

• Compound Name: 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane
• PubChem CID: 89046705
• Molecular Formula: C31H44ClFO
• Molecular Weight: 487.14 g/mol
• Exact Mass: 486.31
• IUPAC Name: 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane
• SMILES: C/C=C/CCC1CCC(C2CCC(C3CCC(c4ccc(C5CO5)c(F)c4Cl)CC3)CC2)CC1
• InChI: InChI=1S/C31H44ClFO/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-28(29-20-34-29)31(33)30(27)32/h2-3,18-19,21-26,29H,4-17,20H2,1H3/b3-2+
• InChIKey: RRGGITWCSSLBHN-NSCUHMNNSA-N
• XLogP: 9.79
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.14
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane?

The IUPAC name of 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane (CID 89046705) is 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane.

What is the SMILES notation for 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane?

The canonical SMILES for 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane is C/C=C/CCC1CCC(C2CCC(C3CCC(c4ccc(C5CO5)c(F)c4Cl)CC3)CC2)CC1.

What is the InChIKey of 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane?

The InChIKey is RRGGITWCSSLBHN-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H44ClFO/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-28(29-20-34-29)31(33)30(27)32/h2-3,18-19,21-26,29H,4-17,20H2,1H3/b3-2+.

What are the key properties of 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane?

2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane has a molecular weight of 487.14 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane is sourced from PubChem (CID 89046705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).