ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate

C20H19ClN2O6 — CID 21416812

IUPACethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(-c2ccccc2)cc(NC(=O)C(=O)OCC)c1Cl
InChIInChI=1S/C20H19ClN2O6/c1-3-28-19(26)17(24)22-14-10-13(12-8-6-5-7-9-12)11-15(16(14)21)23-18(25)20(27)29-4-2/h5-11H,3-4H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyMDDCGNNWRJQKLY-UHFFFAOYSA-N
MW418.83 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate

ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate (PubChem CID 21416812) has the molecular formula C20H19ClN2O6 and a molecular weight of 418.83 g/mol. Its IUPAC name is ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate
PubChem CID21416812
Molecular FormulaC20H19ClN2O6
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC Nameethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(-c2ccccc2)cc(NC(=O)C(=O)OCC)c1Cl
InChIInChI=1S/C20H19ClN2O6/c1-3-28-19(26)17(24)22-14-10-13(12-8-6-5-7-9-12)11-15(16(14)21)23-18(25)20(27)29-4-2/h5-11H,3-4H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyMDDCGNNWRJQKLY-UHFFFAOYSA-N
XLogP3.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-methylanilino]-2-oxoacetate
CID 12897321
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
CID 12803557
ethyl 2-(2-chloro-4-iodoanilino)-2-oxoacetate
CID 107605946
ethyl 2-(2-butan-2-ylanilino)-2-oxoacetate
CID 3687050
ethyl 2-(5-chloro-2-sulfamoylanilino)-2-oxoacetate
CID 54221465
3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
CID 23451570
ethyl 2-[2-(methylaminomethyl)anilino]-2-oxoacetate
CID 61408382
ethyl 2-(5-fluoro-2-hydroxyanilino)-2-oxoacetate
CID 12803552
ethyl 2-oxo-2-[(6-phenyl-2-pyridinyl)amino]acetate
CID 110481902
ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
CID 3311966
(2-ethoxy-2-oxoethyl) 2-oxo-2-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]acetate
CID 12557695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate (CID 21416812) is ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(-c2ccccc2)cc(NC(=O)C(=O)OCC)c1Cl.
What is the InChIKey of ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate?
The InChIKey is MDDCGNNWRJQKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6/c1-3-28-19(26)17(24)22-14-10-13(12-8-6-5-7-9-12)11-15(16(14)21)23-18(25)20(27)29-4-2/h5-11H,3-4H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate?
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate has a molecular weight of 418.83 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-phenylanilino]-2-oxoacetate is sourced from PubChem (CID 21416812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).