5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane

C22H24F2O2 — CID 58021282

IUPAC5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CO1
InChIInChI=1S/C22H24F2O2/c1-3-5-18-11-10-17(14-26-18)15-6-8-16(9-7-15)19-12-13-20(25-4-2)22(24)21(19)23/h3,5-9,12-13,17-18H,4,10-11,14H2,1-2H3/b5-3+
InChIKeyQIONROGKWNPXCE-HWKANZROSA-N
MW358.43 g/mol
LogP5.87
Rot. Bonds5

About 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane

5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane (PubChem CID 58021282) has the molecular formula C22H24F2O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
PubChem CID58021282
Molecular FormulaC22H24F2O2
Molecular Weight358.43 g/mol
Exact Mass358.17
IUPAC Name5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CO1
InChIInChI=1S/C22H24F2O2/c1-3-5-18-11-10-17(14-26-18)15-6-8-16(9-7-15)19-12-13-20(25-4-2)22(24)21(19)23/h3,5-9,12-13,17-18H,4,10-11,14H2,1-2H3/b5-3+
InChIKeyQIONROGKWNPXCE-HWKANZROSA-N
XLogP5.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-prop-1-enyloxane
CID 91109331
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-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 77344223
2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane
CID 90823074
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344365
5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 67734069
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91577408
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-prop-1-enyloxane
CID 91046335
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344348
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexan-1-amine
CID 163615005
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane
CID 118316643

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane?
The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane (CID 58021282) is 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CO1.
What is the InChIKey of 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane?
The InChIKey is QIONROGKWNPXCE-HWKANZROSA-N. The full InChI is InChI=1S/C22H24F2O2/c1-3-5-18-11-10-17(14-26-18)15-6-8-16(9-7-15)19-12-13-20(25-4-2)22(24)21(19)23/h3,5-9,12-13,17-18H,4,10-11,14H2,1-2H3/b5-3+.
What are the key properties of 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane?
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane has a molecular weight of 358.43 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 58021282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).