methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate

C12H11ClO5 — CID 146010455

IUPACmethyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
SMILESCCOC(=O)C(=O)c1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C12H11ClO5/c1-3-18-12(16)10(14)8-5-4-7(13)6-9(8)11(15)17-2/h4-6H,3H2,1-2H3
InChIKeyAWMCRRRGIIMRRI-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.87
Rot. Bonds4

About methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate

methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate (PubChem CID 146010455) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
PubChem CID146010455
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Namemethyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
SMILESCCOC(=O)C(=O)c1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C12H11ClO5/c1-3-18-12(16)10(14)8-5-4-7(13)6-9(8)11(15)17-2/h4-6H,3H2,1-2H3
InChIKeyAWMCRRRGIIMRRI-UHFFFAOYSA-N
XLogP1.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 2-(2-acetyloxyacetyl)-5-chlorobenzoate
CID 146010462
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
methyl 5-chloro-2-(2-methylpentanoyl)benzoate
CID 146010479
methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate
CID 22446694
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
1-O-[(Z)-1-aminoethylideneamino] 2-O-methyl 4-chlorobenzene-1,2-dicarboxylate
CID 130341905
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482
ethyl 4-(5-chloro-2-methylphenyl)-2,4-dioxobutanoate
CID 90277033
ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate
CID 91656412

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate?
The IUPAC name of methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate (CID 146010455) is methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate?
The canonical SMILES for methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate is CCOC(=O)C(=O)c1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate?
The InChIKey is AWMCRRRGIIMRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c1-3-18-12(16)10(14)8-5-4-7(13)6-9(8)11(15)17-2/h4-6H,3H2,1-2H3.
What are the key properties of methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate?
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate has a molecular weight of 270.67 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate is sourced from PubChem (CID 146010455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).