(E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one

C20H16F2O3 — CID 8826795

IUPAC(E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1OCC
InChIInChI=1S/C20H16F2O3/c1-3-11-25-19-10-6-14(12-20(19)24-4-2)5-9-18(23)15-7-8-16(21)17(22)13-15/h1,5-10,12-13H,4,11H2,2H3/b9-5+
InChIKeyXONABPDWSCAKRA-WEVVVXLNSA-N
MW342.34 g/mol
LogP4.27
Rot. Bonds7

About (E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one

(E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one (PubChem CID 8826795) has the molecular formula C20H16F2O3 and a molecular weight of 342.34 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
PubChem CID8826795
Molecular FormulaC20H16F2O3
Molecular Weight342.34 g/mol
Exact Mass342.11
IUPAC Name(E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
SMILESC#CCOc1ccc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1OCC
InChIInChI=1S/C20H16F2O3/c1-3-11-25-19-10-6-14(12-20(19)24-4-2)5-9-18(23)15-7-8-16(21)17(22)13-15/h1,5-10,12-13H,4,11H2,2H3/b9-5+
InChIKeyXONABPDWSCAKRA-WEVVVXLNSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-phenylprop-2-en-1-one
CID 2930717
(E)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946606
1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622
(E)-1-(2,5-dimethylfuran-3-yl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 9034140
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891151
3-(3,4-diethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 75920052
4-[(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112216
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9035743
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one (CID 8826795) is (E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one is C#CCOc1ccc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1OCC.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
The InChIKey is XONABPDWSCAKRA-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H16F2O3/c1-3-11-25-19-10-6-14(12-20(19)24-4-2)5-9-18(23)15-7-8-16(21)17(22)13-15/h1,5-10,12-13H,4,11H2,2H3/b9-5+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one?
(E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one has a molecular weight of 342.34 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8826795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).