(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one

C24H20Cl2O3S — CID 52943256

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)cc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20Cl2O3S/c1-16-11-17(2)13-19(12-16)14-23(24(27)20-5-9-22(26)10-6-20)30(28,29)15-18-3-7-21(25)8-4-18/h3-14H,15H2,1-2H3/b23-14+
InChIKeyWZSRWJBUQNPGMO-OEAKJJBVSA-N
MW459.39 g/mol
LogP6.45
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 52943256) has the molecular formula C24H20Cl2O3S and a molecular weight of 459.39 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID52943256
Molecular FormulaC24H20Cl2O3S
Molecular Weight459.39 g/mol
Exact Mass458.05
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(C)cc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H20Cl2O3S/c1-16-11-17(2)13-19(12-16)14-23(24(27)20-5-9-22(26)10-6-20)30(28,29)15-18-3-7-21(25)8-4-18/h3-14H,15H2,1-2H3/b23-14+
InChIKeyWZSRWJBUQNPGMO-OEAKJJBVSA-N
XLogP6.45
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 56.45
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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Related Compounds

1-(4-Chlorophenyl)-2-(phenylsulfonyl)ethanone
CID 586971
Substituted chalcone, 5p
CID 8446625
3-((4-Chlorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4091559
(E)-1,3-bis(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957804
(E)-1,3-bis(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52940759
(Z)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfonyl]prop-2-en-1-one
CID 52941800
(E)-1,3-bis(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52944033
(E)-1-(4-chlorophenyl)-3-(2,3-dichlorophenyl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
CID 52945687
(E)-1-(2-chlorophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52945776
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52946858
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 52946899
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52947072

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one (CID 52943256) is (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one is Cc1cc(C)cc(/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is WZSRWJBUQNPGMO-OEAKJJBVSA-N. The full InChI is InChI=1S/C24H20Cl2O3S/c1-16-11-17(2)13-19(12-16)14-23(24(27)20-5-9-22(26)10-6-20)30(28,29)15-18-3-7-21(25)8-4-18/h3-14H,15H2,1-2H3/b23-14+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 459.39 g/mol, XLogP of 6.45, 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)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 52943256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).