5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane

C35H41F3O — CID 77344287

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

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane (PubChem CID 77344287) has the molecular formula C35H41F3O and a molecular weight of 534.71 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane
• PubChem CID: 77344287
• Molecular Formula: C35H41F3O
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.31
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane
• SMILES: CC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)cc2F)CO1
• InChI: InChI=1S/C35H41F3O/c1-3-5-6-7-8-9-10-12-27-18-22-32(35(38)34(27)37)26-15-13-25(14-16-26)28-19-21-31(33(36)23-28)29-17-20-30(11-4-2)39-24-29/h4,11,13-16,18-19,21-23,29-30H,3,5-10,12,17,20,24H2,1-2H3
• InChIKey: DRLGHFCYCHZUKC-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane (CID 77344287) is 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane is CC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCC)c(F)c4F)cc3)cc2F)CO1.

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

The InChIKey is DRLGHFCYCHZUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3O/c1-3-5-6-7-8-9-10-12-27-18-22-32(35(38)34(27)37)26-15-13-25(14-16-26)28-19-21-31(33(36)23-28)29-17-20-30(11-4-2)39-24-29/h4,11,13-16,18-19,21-23,29-30H,3,5-10,12,17,20,24H2,1-2H3.

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

5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane has a molecular weight of 534.71 g/mol, XLogP of 10.57, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane is sourced from PubChem (CID 77344287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).