2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane

C30H26F6O2 — CID 88857341

About 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane

2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (PubChem CID 88857341) has the molecular formula C30H26F6O2 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 88857341
• Molecular Formula: C30H26F6O2
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.18
• IUPAC Name: 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane
• SMILES: CCCc1ccc(C2=CCC(COc3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C30H26F6O2/c1-2-3-18-8-9-19(26(32)25(18)31)17-6-4-16(5-7-17)14-37-23-13-12-21(28(34)30(23)36)20-10-11-22(24-15-38-24)29(35)27(20)33/h6,8-13,16,24H,2-5,7,14-15H2,1H3
• InChIKey: VLMBCJSFVVWTNN-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane (CID 88857341) is 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is CCCc1ccc(C2=CCC(COc3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

The InChIKey is VLMBCJSFVVWTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6O2/c1-2-3-18-8-9-19(26(32)25(18)31)17-6-4-16(5-7-17)14-37-23-13-12-21(28(34)30(23)36)20-10-11-22(24-15-38-24)29(35)27(20)33/h6,8-13,16,24H,2-5,7,14-15H2,1H3.

What are the key properties of 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane?

2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane has a molecular weight of 532.52 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 88857341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).