(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

C23H19ClO2S — CID 24962195

IUPAC(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClO2S/c1-16-3-13-21(14-4-16)27-22(15-17-5-11-20(26-2)12-6-17)23(25)18-7-9-19(24)10-8-18/h3-15H,1-2H3/b22-15+
InChIKeySZDIDFVSPVLHJP-PXLXIMEGSA-N
MW394.92 g/mol
LogP6.67
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 24962195) has the molecular formula C23H19ClO2S and a molecular weight of 394.92 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID24962195
Molecular FormulaC23H19ClO2S
Molecular Weight394.92 g/mol
Exact Mass394.08
IUPAC Name(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClO2S/c1-16-3-13-21(14-4-16)27-22(15-17-5-11-20(26-2)12-6-17)23(25)18-7-9-19(24)10-8-18/h3-15H,1-2H3/b22-15+
InChIKeySZDIDFVSPVLHJP-PXLXIMEGSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.92
LogP ≤ 56.67
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)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 24962195) is (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is COc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is SZDIDFVSPVLHJP-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H19ClO2S/c1-16-3-13-21(14-4-16)27-22(15-17-5-11-20(26-2)12-6-17)23(25)18-7-9-19(24)10-8-18/h3-15H,1-2H3/b22-15+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 394.92 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24962195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).