2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane

C27H26F2O2 — CID 138459509

IUPAC2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4)cc3)c(F)c2)CO1
InChIInChI=1S/C27H26F2O2/c1-3-23-12-9-22(17-31-23)21-10-13-24(25(28)15-21)19-7-5-18(6-8-19)20-11-14-27(30-4-2)26(29)16-20/h3,5-8,10-11,13-16,22-23H,1,4,9,12,17H2,2H3
InChIKeyFWIWRYMRJYYXTE-UHFFFAOYSA-N
MW420.50 g/mol
LogP7.15
Rot. Bonds6

About 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane

2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane (PubChem CID 138459509) has the molecular formula C27H26F2O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane.

Molecular Properties

Compound Name2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
PubChem CID138459509
Molecular FormulaC27H26F2O2
Molecular Weight420.50 g/mol
Exact Mass420.19
IUPAC Name2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4)cc3)c(F)c2)CO1
InChIInChI=1S/C27H26F2O2/c1-3-23-12-9-22(17-31-23)21-10-13-24(25(28)15-21)19-7-5-18(6-8-19)20-11-14-27(30-4-2)26(29)16-20/h3,5-8,10-11,13-16,22-23H,1,4,9,12,17H2,2H3
InChIKeyFWIWRYMRJYYXTE-UHFFFAOYSA-N
XLogP7.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 77344223
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 76816020
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 126764951
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167
CID 88998279
CID 88998279
4-(4-ethenylcyclohexyl)-1-ethoxy-2-fluorobenzene
CID 71422813
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-prop-1-enyloxane
CID 91109331
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 58021282

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane?
The IUPAC name of 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane (CID 138459509) is 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane.
What is the SMILES notation for 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane?
The canonical SMILES for 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4)cc3)c(F)c2)CO1.
What is the InChIKey of 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane?
The InChIKey is FWIWRYMRJYYXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O2/c1-3-23-12-9-22(17-31-23)21-10-13-24(25(28)15-21)19-7-5-18(6-8-19)20-11-14-27(30-4-2)26(29)16-20/h3,5-8,10-11,13-16,22-23H,1,4,9,12,17H2,2H3.
What are the key properties of 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane?
2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane has a molecular weight of 420.50 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane is sourced from PubChem (CID 138459509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).