[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate

C20H17Cl2N3O4 — CID 55444304

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESCC(OC(=O)CCn1ncc(=O)c2ccccc21)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O4/c1-12(20(28)24-16-7-6-13(21)10-15(16)22)29-19(27)8-9-25-17-5-3-2-4-14(17)18(26)11-23-25/h2-7,10-12H,8-9H2,1H3,(H,24,28)
InChIKeyQZOSAONARZKHKG-UHFFFAOYSA-N
MW434.28 g/mol
LogP3.66
Rot. Bonds6

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate (PubChem CID 55444304) has the molecular formula C20H17Cl2N3O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
PubChem CID55444304
Molecular FormulaC20H17Cl2N3O4
Molecular Weight434.28 g/mol
Exact Mass433.06
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
SMILESCC(OC(=O)CCn1ncc(=O)c2ccccc21)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N3O4/c1-12(20(28)24-16-7-6-13(21)10-15(16)22)29-19(27)8-9-25-17-5-3-2-4-14(17)18(26)11-23-25/h2-7,10-12H,8-9H2,1H3,(H,24,28)
InChIKeyQZOSAONARZKHKG-UHFFFAOYSA-N
XLogP3.66
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444335
N-(4-chloro-2-methylphenyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 18097739
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate
CID 42921097
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139775
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 9139949
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444259
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444194
N-(3-chloro-2-methylphenyl)-3-(4-oxocinnolin-1-yl)propanamide
CID 51254629
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 46827079
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-oxocinnolin-1-yl)propanamide
CID 51278884
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] benzoate
CID 2516751

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate (CID 55444304) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate is CC(OC(=O)CCn1ncc(=O)c2ccccc21)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate?
The InChIKey is QZOSAONARZKHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4/c1-12(20(28)24-16-7-6-13(21)10-15(16)22)29-19(27)8-9-25-17-5-3-2-4-14(17)18(26)11-23-25/h2-7,10-12H,8-9H2,1H3,(H,24,28).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate has a molecular weight of 434.28 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(4-oxocinnolin-1-yl)propanoate is sourced from PubChem (CID 55444304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).