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

C22H23F3O2 — CID 126764951

IUPAC5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2)CO1
InChIInChI=1S/C22H23F3O2/c1-3-5-16-8-6-15(13-27-16)14-7-9-17(19(23)12-14)18-10-11-20(26-4-2)22(25)21(18)24/h3,5,7,9-12,15-16H,4,6,8,13H2,1-2H3/b5-3+
InChIKeyCIIYULLNDQOWOH-HWKANZROSA-N
MW376.42 g/mol
LogP6.01
Rot. Bonds5

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

5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane (PubChem CID 126764951) has the molecular formula C22H23F3O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane
PubChem CID126764951
Molecular FormulaC22H23F3O2
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2)CO1
InChIInChI=1S/C22H23F3O2/c1-3-5-16-8-6-15(13-27-16)14-7-9-17(19(23)12-14)18-10-11-20(26-4-2)22(25)21(18)24/h3,5,7,9-12,15-16H,4,6,8,13H2,1-2H3/b5-3+
InChIKeyCIIYULLNDQOWOH-HWKANZROSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 56.01
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-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 76816020
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
5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 77344223
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethyloxane
CID 126764859
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872
2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
CID 138459509
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane
CID 118316643
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-prop-1-enyloxane
CID 91046335
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane?
The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane (CID 126764951) is 5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2)CO1.
What is the InChIKey of 5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane?
The InChIKey is CIIYULLNDQOWOH-HWKANZROSA-N. The full InChI is InChI=1S/C22H23F3O2/c1-3-5-16-8-6-15(13-27-16)14-7-9-17(19(23)12-14)18-10-11-20(26-4-2)22(25)21(18)24/h3,5,7,9-12,15-16H,4,6,8,13H2,1-2H3/b5-3+.
What are the key properties of 5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane?
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane has a molecular weight of 376.42 g/mol, XLogP of 6.01, 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)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 126764951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).