[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate

C21H16Cl2N2O3 — CID 16607812

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc2cccnc12)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O3/c1-13(21(27)25-18-9-8-16(22)12-17(18)23)28-19(26)10-7-15-5-2-4-14-6-3-11-24-20(14)15/h2-13H,1H3,(H,25,27)/b10-7+
InChIKeyCKFKYHWUSDSPIW-JXMROGBWSA-N
MW415.28 g/mol
LogP5.13
Rot. Bonds5

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16607812) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16607812
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc2cccnc12)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O3/c1-13(21(27)25-18-9-8-16(22)12-17(18)23)28-19(26)10-7-15-5-2-4-14-6-3-11-24-20(14)15/h2-13H,1H3,(H,25,27)/b10-7+
InChIKeyCKFKYHWUSDSPIW-JXMROGBWSA-N
XLogP5.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate with MolForge

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607806
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617923
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
(1-amino-1-oxopropan-2-yl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16608019
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
CID 7981052
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6035076
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16625788
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985001
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55509264
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673249
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617730
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061886

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16607812) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate is CC(OC(=O)/C=C/c1cccc2cccnc12)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is CKFKYHWUSDSPIW-JXMROGBWSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c1-13(21(27)25-18-9-8-16(22)12-17(18)23)28-19(26)10-7-15-5-2-4-14-6-3-11-24-20(14)15/h2-13H,1H3,(H,25,27)/b10-7+.
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 415.28 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16607812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).