(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one

C23H19FO3S — CID 24957424

IUPAC(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(F)cc2)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19FO3S/c1-26-19-9-3-16(4-10-19)15-22(28-21-13-7-18(24)8-14-21)23(25)17-5-11-20(27-2)12-6-17/h3-15H,1-2H3/b22-15+
InChIKeyJPJQHZKMVSFRFJ-PXLXIMEGSA-N
MW394.47 g/mol
LogP5.86
Rot. Bonds7

About (E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one

(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 24957424) has the molecular formula C23H19FO3S and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
PubChem CID24957424
Molecular FormulaC23H19FO3S
Molecular Weight394.47 g/mol
Exact Mass394.10
IUPAC Name(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(F)cc2)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19FO3S/c1-26-19-9-3-16(4-10-19)15-22(28-21-13-7-18(24)8-14-21)23(25)17-5-11-20(27-2)12-6-17/h3-15H,1-2H3/b22-15+
InChIKeyJPJQHZKMVSFRFJ-PXLXIMEGSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
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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Related Compounds

4'-Methoxychalcone
CID 641818
4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
4,4'-Dimethoxychalcone
CID 5377817
(2E)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 5377457
4-Fluoro-4'-methoxybenzophenone
CID 67664
(2E)-3-(2-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 5989034
(2E)-3-(3-Fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7185491
2-(4-methoxyphenyl)-4H-thiochromen-4-one
CID 2324877
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
1-(4-Methoxyphenyl)-2-((3-methoxyphenyl)thio) ethanone
CID 10108176
2-Propen-1-one, 1,3-bis(4-methylphenyl)-2-methyl-, (E)-
CID 6447135

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (CID 24957424) is (E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C(/Sc2ccc(F)cc2)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of (E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is JPJQHZKMVSFRFJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H19FO3S/c1-26-19-9-3-16(4-10-19)15-22(28-21-13-7-18(24)8-14-21)23(25)17-5-11-20(27-2)12-6-17/h3-15H,1-2H3/b22-15+.
What are the key properties of (E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one?
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 394.47 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)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24957424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).