2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane

C33H35F3O — CID 88998214

About 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane

2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane (PubChem CID 88998214) has the molecular formula C33H35F3O and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane.

Molecular Properties

• Compound Name: 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane
• PubChem CID: 88998214
• Molecular Formula: C33H35F3O
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.26
• IUPAC Name: 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane
• SMILES: CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(C6CO6)c(F)c5F)cc4)cc3F)CC2)CC1
• InChI: InChI=1S/C33H35F3O/c1-20-2-4-21(5-3-20)22-6-10-24(11-7-22)27-15-14-26(18-30(27)34)23-8-12-25(13-9-23)28-16-17-29(31-19-37-31)33(36)32(28)35/h8-9,12-18,20-22,24,31H,2-7,10-11,19H2,1H3
• InChIKey: KCUDDHYCPLHNHA-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane?

The IUPAC name of 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane (CID 88998214) is 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane.

What is the SMILES notation for 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane?

The canonical SMILES for 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane is CC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(C6CO6)c(F)c5F)cc4)cc3F)CC2)CC1.

What is the InChIKey of 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane?

The InChIKey is KCUDDHYCPLHNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3O/c1-20-2-4-21(5-3-20)22-6-10-24(11-7-22)27-15-14-26(18-30(27)34)23-8-12-25(13-9-23)28-16-17-29(31-19-37-31)33(36)32(28)35/h8-9,12-18,20-22,24,31H,2-7,10-11,19H2,1H3.

What are the key properties of 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane?

2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane has a molecular weight of 504.64 g/mol, XLogP of 9.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]phenyl]oxirane is sourced from PubChem (CID 88998214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).