5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane

C31H38F4O2 — CID 58535518

About 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane

5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane (PubChem CID 58535518) has the molecular formula C31H38F4O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane
• PubChem CID: 58535518
• Molecular Formula: C31H38F4O2
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.28
• IUPAC Name: 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane
• SMILES: C=CCCC1CCC(CCc2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)c(F)c2F)OC1
• InChI: InChI=1S/C31H38F4O2/c1-3-5-7-20-8-12-24(36-18-20)13-9-21-11-15-26(30(34)28(21)32)27-17-16-25(29(33)31(27)35)22-10-14-23(6-4-2)37-19-22/h3,11,15-17,20,22-24H,1,4-10,12-14,18-19H2,2H3
• InChIKey: MBCDJTXTRYFTEJ-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane?

The IUPAC name of 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane (CID 58535518) is 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane.

What is the SMILES notation for 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane?

The canonical SMILES for 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane is C=CCCC1CCC(CCc2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3F)c(F)c2F)OC1.

What is the InChIKey of 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane?

The InChIKey is MBCDJTXTRYFTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4O2/c1-3-5-7-20-8-12-24(36-18-20)13-9-21-11-15-26(30(34)28(21)32)27-17-16-25(29(33)31(27)35)22-10-14-23(6-4-2)37-19-22/h3,11,15-17,20,22-24H,1,4-10,12-14,18-19H2,2H3.

What are the key properties of 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane?

5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane has a molecular weight of 518.64 g/mol, XLogP of 8.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane is sourced from PubChem (CID 58535518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).