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

C10H9ClO3 — CID 8008517

IUPACmethyl 3-(4-chlorophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO3/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyKTZQZXHMJMSACN-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.62
Rot. Bonds3

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

methyl 3-(4-chlorophenyl)-2-oxopropanoate (PubChem CID 8008517) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-oxopropanoate
PubChem CID8008517
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Namemethyl 3-(4-chlorophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO3/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyKTZQZXHMJMSACN-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
CID 123299139
2-(4-chlorophenyl)acetate
CID 5460378
2-(4-chlorophenyl)-N-ethoxyacetamide
CID 25353081
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60638078
1-(4-chlorophenyl)-4,4-dimethylpentane-2,3-dione
CID 13228660
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]-2-oxopropanoate
CID 165091165
methyl 2-[[2-(4-chlorophenyl)acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952798

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-oxopropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-oxopropanoate (CID 8008517) is methyl 3-(4-chlorophenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-oxopropanoate is COC(=O)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-oxopropanoate?
The InChIKey is KTZQZXHMJMSACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-oxopropanoate?
methyl 3-(4-chlorophenyl)-2-oxopropanoate has a molecular weight of 212.63 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-oxopropanoate is sourced from PubChem (CID 8008517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).