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

C23H19ClO5S — CID 52942045

IUPAC(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1O
InChIInChI=1S/C23H19ClO5S/c1-15-3-10-19(11-4-15)30(27,28)22(23(26)17-6-8-18(24)9-7-17)14-16-5-12-21(29-2)20(25)13-16/h3-14,25H,1-2H3/b22-14+
InChIKeyVWEPPDCRUQPNDE-HYARGMPZSA-N
MW442.92 g/mol
LogP5.06
Rot. Bonds6

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

(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one (PubChem CID 52942045) has the molecular formula C23H19ClO5S and a molecular weight of 442.92 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
PubChem CID52942045
Molecular FormulaC23H19ClO5S
Molecular Weight442.92 g/mol
Exact Mass442.06
IUPAC Name(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1O
InChIInChI=1S/C23H19ClO5S/c1-15-3-10-19(11-4-15)30(27,28)22(23(26)17-6-8-18(24)9-7-17)14-16-5-12-21(29-2)20(25)13-16/h3-14,25H,1-2H3/b22-14+
InChIKeyVWEPPDCRUQPNDE-HYARGMPZSA-N
XLogP5.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one (CID 52942045) is (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one is COc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1O.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The InChIKey is VWEPPDCRUQPNDE-HYARGMPZSA-N. The full InChI is InChI=1S/C23H19ClO5S/c1-15-3-10-19(11-4-15)30(27,28)22(23(26)17-6-8-18(24)9-7-17)14-16-5-12-21(29-2)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)sulfonylprop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one has a molecular weight of 442.92 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one is sourced from PubChem (CID 52942045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).