2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane

C30H30F4O — CID 88963675

About 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88963675) has the molecular formula C30H30F4O and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88963675
• Molecular Formula: C30H30F4O
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.22
• IUPAC Name: 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane
• SMILES: CCC1CCC(c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C30H30F4O/c1-2-18-3-8-20(9-4-18)23-14-13-22(27(31)28(23)32)12-7-19-5-10-21(11-6-19)24-15-16-25(26-17-35-26)30(34)29(24)33/h5-6,10-11,13-16,18,20,26H,2-4,7-9,12,17H2,1H3
• InChIKey: ZCWSJRFYXLHWCW-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	8.45
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-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane (CID 88963675) is 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane is CCC1CCC(c2ccc(CCc3ccc(-c4ccc(C5CO5)c(F)c4F)cc3)c(F)c2F)CC1.

What is the InChIKey of 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane?

The InChIKey is ZCWSJRFYXLHWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O/c1-2-18-3-8-20(9-4-18)23-14-13-22(27(31)28(23)32)12-7-19-5-10-21(11-6-19)24-15-16-25(26-17-35-26)30(34)29(24)33/h5-6,10-11,13-16,18,20,26H,2-4,7-9,12,17H2,1H3.

What are the key properties of 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane?

2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 482.56 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88963675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).