ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate

C12H14ClNO5 — CID 3311966

IUPACethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C12H14ClNO5/c1-4-19-12(16)11(15)14-8-6-9(17-2)7(13)5-10(8)18-3/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyMHAMICMNFBRWGK-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.86
Rot. Bonds4

About ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate

ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate (PubChem CID 3311966) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
PubChem CID3311966
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Nameethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C12H14ClNO5/c1-4-19-12(16)11(15)14-8-6-9(17-2)7(13)5-10(8)18-3/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyMHAMICMNFBRWGK-UHFFFAOYSA-N
XLogP1.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-dimethoxy-4-methylanilino)-2-oxoacetate
CID 115141832
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532266
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
CID 12897325
ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859
1-amino-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 43163908
N'-(2-amino-5-methylphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)oxamide
CID 108532284
1-(4-chloro-2,5-dimethoxyphenyl)-2-ethylguanidine
CID 62381438
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(5-chloro-2-methoxyphenyl)oxamide
CID 108502302
N'-tert-butyl-N-(4-chloro-2,5-dimethoxyphenyl)oxamide
CID 108506924
ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate (CID 3311966) is ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate?
The InChIKey is MHAMICMNFBRWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-4-19-12(16)11(15)14-8-6-9(17-2)7(13)5-10(8)18-3/h5-6H,4H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate?
ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate has a molecular weight of 287.70 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate is sourced from PubChem (CID 3311966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).