[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate

C20H18ClN3O4 — CID 55444259

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESO=C(COC(=O)CCn1ncc(=O)c2ccccc21)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O4/c21-15-7-5-14(6-8-15)11-22-19(26)13-28-20(27)9-10-24-17-4-2-1-3-16(17)18(25)12-23-24/h1-8,12H,9-11,13H2,(H,22,26)
InChIKeyRYVHQXHWIJXQJO-UHFFFAOYSA-N
MW399.83 g/mol
LogP2.30
Rot. Bonds7

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate (PubChem CID 55444259) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
PubChem CID55444259
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESO=C(COC(=O)CCn1ncc(=O)c2ccccc21)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O4/c21-15-7-5-14(6-8-15)11-22-19(26)13-28-20(27)9-10-24-17-4-2-1-3-16(17)18(25)12-23-24/h1-8,12H,9-11,13H2,(H,22,26)
InChIKeyRYVHQXHWIJXQJO-UHFFFAOYSA-N
XLogP2.30
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444215
(2-anilino-2-oxoethyl) 3-(4-oxocinnolin-1-yl)propanoate
CID 55444031
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444194
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444173
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2080167
3-(4-oxocinnolin-1-yl)propanamide
CID 47123782
ethyl 4-ethyl-5-methyl-2-[[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 55444307
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444106
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444155
N-[4-(2-hydroxyethyl)phenyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 110922929
N-(4-chloro-2-methylphenyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 18097739
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46814950

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate (CID 55444259) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate is O=C(COC(=O)CCn1ncc(=O)c2ccccc21)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
The InChIKey is RYVHQXHWIJXQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-15-7-5-14(6-8-15)11-22-19(26)13-28-20(27)9-10-24-17-4-2-1-3-16(17)18(25)12-23-24/h1-8,12H,9-11,13H2,(H,22,26).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate has a molecular weight of 399.83 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate is sourced from PubChem (CID 55444259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).