2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane

C30H36F4O2 — CID 76816050

About 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane

2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane (PubChem CID 76816050) has the molecular formula C30H36F4O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane.

Molecular Properties

• Compound Name: 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
• PubChem CID: 76816050
• Molecular Formula: C30H36F4O2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
• SMILES: CC=CC1CCC(CCc2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)OC1
• InChI: InChI=1S/C30H36F4O2/c1-3-5-19-7-11-22(35-17-19)12-9-21-10-13-23(28(32)27(21)31)24-14-15-25(30(34)29(24)33)26-16-8-20(6-4-2)18-36-26/h3,5,10,13-15,19-20,22,26H,4,6-9,11-12,16-18H2,1-2H3
• InChIKey: WNGHHXWQCXWVBW-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	8.48
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 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane?

The IUPAC name of 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane (CID 76816050) is 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane.

What is the SMILES notation for 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane?

The canonical SMILES for 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane is CC=CC1CCC(CCc2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)OC1.

What is the InChIKey of 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane?

The InChIKey is WNGHHXWQCXWVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4O2/c1-3-5-19-7-11-22(35-17-19)12-9-21-10-13-23(28(32)27(21)31)24-14-15-25(30(34)29(24)33)26-16-8-20(6-4-2)18-36-26/h3,5,10,13-15,19-20,22,26H,4,6-9,11-12,16-18H2,1-2H3.

What are the key properties of 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane?

2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane has a molecular weight of 504.61 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane is sourced from PubChem (CID 76816050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).