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

C23H19ClO3S — CID 24962194

IUPAC(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1O
InChIInChI=1S/C23H19ClO3S/c1-15-3-10-19(11-4-15)28-22(23(26)17-6-8-18(24)9-7-17)14-16-5-12-21(27-2)20(25)13-16/h3-14,25H,1-2H3/b22-14+
InChIKeyBYBXGUNNOYBEII-HYARGMPZSA-N
MW410.92 g/mol
LogP6.38
Rot. Bonds6

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

(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 24962194) has the molecular formula C23H19ClO3S and a molecular weight of 410.92 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID24962194
Molecular FormulaC23H19ClO3S
Molecular Weight410.92 g/mol
Exact Mass410.07
IUPAC Name(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCOc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1O
InChIInChI=1S/C23H19ClO3S/c1-15-3-10-19(11-4-15)28-22(23(26)17-6-8-18(24)9-7-17)14-16-5-12-21(27-2)20(25)13-16/h3-14,25H,1-2H3/b22-14+
InChIKeyBYBXGUNNOYBEII-HYARGMPZSA-N
XLogP6.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 24962194) is (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is COc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Cl)cc2)cc1O.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is BYBXGUNNOYBEII-HYARGMPZSA-N. The full InChI is InChI=1S/C23H19ClO3S/c1-15-3-10-19(11-4-15)28-22(23(26)17-6-8-18(24)9-7-17)14-16-5-12-21(27-2)20(25)13-16/h3-14,25H,1-2H3/b22-14+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 410.92 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24962194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).