(E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one

C22H19FO3S — CID 22025563

IUPAC(E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2cc(-c3cccs3)ccc2OC)cc1F
InChIInChI=1S/C22H19FO3S/c1-3-26-21-10-7-15(13-18(21)23)6-9-19(24)17-14-16(8-11-20(17)25-2)22-5-4-12-27-22/h4-14H,3H2,1-2H3/b9-6+
InChIKeyAHVKHPQEFQLCHI-RMKNXTFCSA-N
MW382.46 g/mol
LogP5.86
Rot. Bonds7

About (E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one

(E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one (PubChem CID 22025563) has the molecular formula C22H19FO3S and a molecular weight of 382.46 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
PubChem CID22025563
Molecular FormulaC22H19FO3S
Molecular Weight382.46 g/mol
Exact Mass382.10
IUPAC Name(E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2cc(-c3cccs3)ccc2OC)cc1F
InChIInChI=1S/C22H19FO3S/c1-3-26-21-10-7-15(13-18(21)23)6-9-19(24)17-14-16(8-11-20(17)25-2)22-5-4-12-27-22/h4-14H,3H2,1-2H3/b9-6+
InChIKeyAHVKHPQEFQLCHI-RMKNXTFCSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one (CID 22025563) is (E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2cc(-c3cccs3)ccc2OC)cc1F.
What is the InChIKey of (E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
The InChIKey is AHVKHPQEFQLCHI-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H19FO3S/c1-3-26-21-10-7-15(13-18(21)23)6-9-19(24)17-14-16(8-11-20(17)25-2)22-5-4-12-27-22/h4-14H,3H2,1-2H3/b9-6+.
What are the key properties of (E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one?
(E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one has a molecular weight of 382.46 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxy-3-fluorophenyl)-1-(2-methoxy-5-thiophen-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 22025563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).