(E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one

C20H14F2O2S — CID 22025555

IUPAC(E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cccs2)ccc1C(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C20H14F2O2S/c1-24-19-12-14(20-3-2-10-25-20)6-7-15(19)18(23)9-5-13-4-8-16(21)17(22)11-13/h2-12H,1H3/b9-5+
InChIKeyRLESQWOIXPUREQ-WEVVVXLNSA-N
MW356.39 g/mol
LogP5.60
Rot. Bonds5

About (E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one

(E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one (PubChem CID 22025555) has the molecular formula C20H14F2O2S and a molecular weight of 356.39 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one
PubChem CID22025555
Molecular FormulaC20H14F2O2S
Molecular Weight356.39 g/mol
Exact Mass356.07
IUPAC Name(E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cccs2)ccc1C(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C20H14F2O2S/c1-24-19-12-14(20-3-2-10-25-20)6-7-15(19)18(23)9-5-13-4-8-16(21)17(22)11-13/h2-12H,1H3/b9-5+
InChIKeyRLESQWOIXPUREQ-WEVVVXLNSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one (CID 22025555) is (E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one is COc1cc(-c2cccs2)ccc1C(=O)/C=C/c1ccc(F)c(F)c1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one?
The InChIKey is RLESQWOIXPUREQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H14F2O2S/c1-24-19-12-14(20-3-2-10-25-20)6-7-15(19)18(23)9-5-13-4-8-16(21)17(22)11-13/h2-12H,1H3/b9-5+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one?
(E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one has a molecular weight of 356.39 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-1-(2-methoxy-4-thiophen-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 22025555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).