methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate

C12H12Cl2O3 — CID 138755721

IUPACmethyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1Cl)C(C)=O
InChIInChI=1S/C12H12Cl2O3/c1-7(15)10(12(16)17-2)5-8-3-4-9(13)6-11(8)14/h3-4,6,10H,5H2,1-2H3
InChIKeyQTZZSZFXJCEQAP-UHFFFAOYSA-N
MW275.13 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate

methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate (PubChem CID 138755721) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
PubChem CID138755721
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Namemethyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1Cl)C(C)=O
InChIInChI=1S/C12H12Cl2O3/c1-7(15)10(12(16)17-2)5-8-3-4-9(13)6-11(8)14/h3-4,6,10H,5H2,1-2H3
InChIKeyQTZZSZFXJCEQAP-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenyl)propanoate
CID 6977133
ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
CID 58836585
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
(2S)-3-(2,4-dichlorophenyl)-2-methoxypropanoic acid
CID 99924303
methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate
CID 68785702
methyl (2R)-2-(2-bromophenyl)-3-(2,4-dichlorophenyl)propanoate
CID 125467743
methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
CID 171238434
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
2-chloro-3-(2,4-dichlorophenyl)propanamide
CID 82054649
methyl 4-(2,4-dichlorophenyl)-3-(ethylamino)butanoate
CID 82351330
methyl (2R)-3-(2,4-dichlorophenyl)-2-[[2-methoxyethyl(methyl)carbamoyl]amino]propanoate
CID 71035559

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate (CID 138755721) is methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate is COC(=O)C(Cc1ccc(Cl)cc1Cl)C(C)=O.
What is the InChIKey of methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate?
The InChIKey is QTZZSZFXJCEQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-7(15)10(12(16)17-2)5-8-3-4-9(13)6-11(8)14/h3-4,6,10H,5H2,1-2H3.
What are the key properties of methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate?
methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate has a molecular weight of 275.13 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 138755721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).