[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate

C21H18Cl2N2O3 — CID 55367803

IUPAC[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
SMILESCC(OC(=O)CCc1ccc2ccccc2n1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H18Cl2N2O3/c1-13(21(27)25-18-8-4-6-16(22)20(18)23)28-19(26)12-11-15-10-9-14-5-2-3-7-17(14)24-15/h2-10,13H,11-12H2,1H3,(H,25,27)
InChIKeySVRLIQYBDOPHSR-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.04
Rot. Bonds6

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate (PubChem CID 55367803) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
PubChem CID55367803
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
SMILESCC(OC(=O)CCc1ccc2ccccc2n1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H18Cl2N2O3/c1-13(21(27)25-18-8-4-6-16(22)20(18)23)28-19(26)12-11-15-10-9-14-5-2-3-7-17(14)24-15/h2-10,13H,11-12H2,1H3,(H,25,27)
InChIKeySVRLIQYBDOPHSR-UHFFFAOYSA-N
XLogP5.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811721
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 29486179
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 2435272
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811609
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811541
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 55368045
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827681
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427650
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568669
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzoxazol-2-yl)propanoate
CID 8859802
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477035
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate (CID 55367803) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate.
What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate is CC(OC(=O)CCc1ccc2ccccc2n1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The InChIKey is SVRLIQYBDOPHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-13(21(27)25-18-8-4-6-16(22)20(18)23)28-19(26)12-11-15-10-9-14-5-2-3-7-17(14)24-15/h2-10,13H,11-12H2,1H3,(H,25,27).
What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate has a molecular weight of 417.29 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 55367803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).