5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane

C32H35F3O2 — CID 67733232

IUPAC5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C32H35F3O2/c1-3-5-6-7-8-19-36-30-18-17-28(31(34)32(30)35)23-11-9-22(10-12-23)27-16-14-24(20-29(27)33)25-13-15-26(4-2)37-21-25/h4,9-12,14,16-18,20,25-26H,2-3,5-8,13,15,19,21H2,1H3
InChIKeyBZHVHRFHLHMQGS-UHFFFAOYSA-N
MW508.62 g/mol
LogP9.24
Rot. Bonds11

About 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane

5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane (PubChem CID 67733232) has the molecular formula C32H35F3O2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
PubChem CID67733232
Molecular FormulaC32H35F3O2
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C32H35F3O2/c1-3-5-6-7-8-19-36-30-18-17-28(31(34)32(30)35)23-11-9-22(10-12-23)27-16-14-24(20-29(27)33)25-13-15-26(4-2)37-21-25/h4,9-12,14,16-18,20,25-26H,2-3,5-8,13,15,19,21H2,1H3
InChIKeyBZHVHRFHLHMQGS-UHFFFAOYSA-N
XLogP9.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 77344223
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
CID 138459509
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
CID 67733137
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]cyclohexyl]-2-ethenyloxane
CID 58021475
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
CID 67736030

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane (CID 67733232) is 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
The InChIKey is BZHVHRFHLHMQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3O2/c1-3-5-6-7-8-19-36-30-18-17-28(31(34)32(30)35)23-11-9-22(10-12-23)27-16-14-24(20-29(27)33)25-13-15-26(4-2)37-21-25/h4,9-12,14,16-18,20,25-26H,2-3,5-8,13,15,19,21H2,1H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane has a molecular weight of 508.62 g/mol, XLogP of 9.24, 11 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-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane is sourced from PubChem (CID 67733232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).