methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate

C10H8Cl2O3 — CID 82479665

IUPACmethyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H8Cl2O3/c1-15-10(14)8(12)9(13)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyISOHHMOGYCDKHN-UHFFFAOYSA-N
MW247.08 g/mol
LogP2.30
Rot. Bonds3

About methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate

methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate (PubChem CID 82479665) has the molecular formula C10H8Cl2O3 and a molecular weight of 247.08 g/mol. Its IUPAC name is methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
PubChem CID82479665
Molecular FormulaC10H8Cl2O3
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Namemethyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H8Cl2O3/c1-15-10(14)8(12)9(13)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyISOHHMOGYCDKHN-UHFFFAOYSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
CID 98701330
sodium;hydride;methyl 2-chloro-3-(4-chloro-3-fluorophenyl)-3-oxopropanoate
CID 175440197
methyl 2-(4-chlorobenzoyl)-4-oxohexanoate
CID 11219801
dimethyl 2-[1,4-bis(4-chlorophenyl)-1,4-dioxobutan-2-yl]propanedioate
CID 24881926
methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 52952228
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
(2R)-2-chloro-1-(4-chlorophenyl)-2-fluoroethanone
CID 93494356
1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
CID 18981011
dimethyl 2-[(1R,2R)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-2-methyl-3-oxopropyl]propanedioate
CID 7323322
dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate
CID 7321821
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate (CID 82479665) is methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate is COC(=O)C(Cl)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate?
The InChIKey is ISOHHMOGYCDKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O3/c1-15-10(14)8(12)9(13)6-2-4-7(11)5-3-6/h2-5,8H,1H3.
What are the key properties of methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate?
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate has a molecular weight of 247.08 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 82479665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).