5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane

C35H40F4O2 — CID 77344365

About 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane

5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane (PubChem CID 77344365) has the molecular formula C35H40F4O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
• PubChem CID: 77344365
• Molecular Formula: C35H40F4O2
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.30
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
• SMILES: CC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C35H40F4O2/c1-3-5-6-7-8-9-10-22-40-31-21-20-29(34(38)35(31)39)25-14-12-24(13-15-25)28-18-19-30(33(37)32(28)36)26-16-17-27(11-4-2)41-23-26/h4,11-15,18-21,26-27H,3,5-10,16-17,22-23H2,1-2H3
• InChIKey: KHCYVNWOQCBXCW-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane (CID 77344365) is 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane.

What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane?

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane is CC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2F)CO1.

What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane?

The InChIKey is KHCYVNWOQCBXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F4O2/c1-3-5-6-7-8-9-10-22-40-31-21-20-29(34(38)35(31)39)25-14-12-24(13-15-25)28-18-19-30(33(37)32(28)36)26-16-17-27(11-4-2)41-23-26/h4,11-15,18-21,26-27H,3,5-10,16-17,22-23H2,1-2H3.

What are the key properties of 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane?

5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane has a molecular weight of 568.70 g/mol, XLogP of 10.55, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane is sourced from PubChem (CID 77344365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).