1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one

C22H15BrCl2O2S — CID 68543469

IUPAC1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
SMILESCOc1ccc(SC(=Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrCl2O2S/c1-27-18-8-10-19(11-9-18)28-21(12-15-4-7-17(24)13-20(15)25)22(26)14-2-5-16(23)6-3-14/h2-13H,1H3
InChIKeyCNFCLGVKCFNREB-UHFFFAOYSA-N
MW494.24 g/mol
LogP7.78
Rot. Bonds6

About 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one

1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one (PubChem CID 68543469) has the molecular formula C22H15BrCl2O2S and a molecular weight of 494.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
PubChem CID68543469
Molecular FormulaC22H15BrCl2O2S
Molecular Weight494.24 g/mol
Exact Mass491.94
IUPAC Name1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
SMILESCOc1ccc(SC(=Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H15BrCl2O2S/c1-27-18-8-10-19(11-9-18)28-21(12-15-4-7-17(24)13-20(15)25)22(26)14-2-5-16(23)6-3-14/h2-13H,1H3
InChIKeyCNFCLGVKCFNREB-UHFFFAOYSA-N
XLogP7.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.24
LogP ≤ 57.78
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

(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 24958182
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one
CID 68544206
(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962921
[(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate
CID 118736219
(E)-2-(4-bromophenyl)sulfonyl-1-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 52946673
(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957805
(Z)-3-(2,4-dichlorophenyl)-2-(4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 83954749
methyl (Z)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 67271124
methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 58952572
2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3302131
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one (CID 68543469) is 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one is COc1ccc(SC(=Cc2ccc(Cl)cc2Cl)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one?
The InChIKey is CNFCLGVKCFNREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2O2S/c1-27-18-8-10-19(11-9-18)28-21(12-15-4-7-17(24)13-20(15)25)22(26)14-2-5-16(23)6-3-14/h2-13H,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one?
1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one has a molecular weight of 494.24 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 68543469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).