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

C25H23ClO5S — CID 52949112

IUPAC(E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCCOc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H23ClO5S/c1-4-31-22-14-7-18(15-23(22)30-3)16-24(25(27)19-8-10-20(26)11-9-19)32(28,29)21-12-5-17(2)6-13-21/h5-16H,4H2,1-3H3/b24-16+
InChIKeyYCIBUMAXHKKKRZ-LFVJCYFKSA-N
MW470.97 g/mol
LogP5.75
Rot. Bonds8

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

(E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one (PubChem CID 52949112) has the molecular formula C25H23ClO5S and a molecular weight of 470.97 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
PubChem CID52949112
Molecular FormulaC25H23ClO5S
Molecular Weight470.97 g/mol
Exact Mass470.10
IUPAC Name(E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
SMILESCCOc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H23ClO5S/c1-4-31-22-14-7-18(15-23(22)30-3)16-24(25(27)19-8-10-20(26)11-9-19)32(28,29)21-12-5-17(2)6-13-21/h5-16H,4H2,1-3H3/b24-16+
InChIKeyYCIBUMAXHKKKRZ-LFVJCYFKSA-N
XLogP5.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one
CID 155812790
(Z)-1-(4-chlorophenyl)-2-[(E)-3-(4-chlorophenyl)-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]sulfonyl-3-(4-methylphenyl)prop-2-en-1-one
CID 15358569
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-thiophen-2-ylprop-2-en-1-one
CID 52945335
(E)-2-[(4-chlorobenzoyl)amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7481722
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695
3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68946173
3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
CID 1421836
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate
CID 19175164
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one (CID 52949112) is (E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one is CCOc1ccc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
The InChIKey is YCIBUMAXHKKKRZ-LFVJCYFKSA-N. The full InChI is InChI=1S/C25H23ClO5S/c1-4-31-22-14-7-18(15-23(22)30-3)16-24(25(27)19-8-10-20(26)11-9-19)32(28,29)21-12-5-17(2)6-13-21/h5-16H,4H2,1-3H3/b24-16+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one has a molecular weight of 470.97 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-en-1-one is sourced from PubChem (CID 52949112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).