methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate

C20H19ClO4 — CID 175442891

IUPACmethyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(C)cc1)CC(=O)c1ccccc1Cl
InChIInChI=1S/C20H19ClO4/c1-13-7-9-14(10-8-13)18(22)11-15(20(24)25-2)12-19(23)16-5-3-4-6-17(16)21/h3-10,15H,11-12H2,1-2H3
InChIKeyJVSBQSKCHHRQDT-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.28
Rot. Bonds7

About methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate

methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 175442891) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate
PubChem CID175442891
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Namemethyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(C)cc1)CC(=O)c1ccccc1Cl
InChIInChI=1S/C20H19ClO4/c1-13-7-9-14(10-8-13)18(22)11-15(20(24)25-2)12-19(23)16-5-3-4-6-17(16)21/h3-10,15H,11-12H2,1-2H3
InChIKeyJVSBQSKCHHRQDT-UHFFFAOYSA-N
XLogP4.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
CID 139603745
methyl 4-tert-butylperoxy-2-[2-(4-methylphenyl)-2-oxoethyl]-4-phenylpentanoate
CID 175442862
methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate
CID 138963398
3-(methoxyamino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 13442249
2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-6-(2-methoxyphenyl)-6-oxohexanoic acid
CID 70097340
2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108539580
hydrazine;methyl 4-(2-aminophenyl)-2-[[[4-(2-aminophenyl)-2-methoxycarbonyl-4-oxobutyl]disulfanyl]methyl]-4-oxobutanoate
CID 160688138
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
CID 2775711
methyl 2-(2-chloro-6-fluorophenyl)-4-(4-chlorophenyl)-4-oxobutanoate
CID 3468633
3-amino-5-methoxy-1-(4-methylphenyl)pentan-1-one
CID 103967319
1-(2-chlorophenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43218654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate (CID 175442891) is methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(C)cc1)CC(=O)c1ccccc1Cl.
What is the InChIKey of methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is JVSBQSKCHHRQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-13-7-9-14(10-8-13)18(22)11-15(20(24)25-2)12-19(23)16-5-3-4-6-17(16)21/h3-10,15H,11-12H2,1-2H3.
What are the key properties of methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate?
methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 358.82 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-chlorophenyl)-2-oxoethyl]-4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 175442891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).