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

C22H16ClN3O3 — CID 16617923

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc2cccnc12)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C22H16ClN3O3/c1-14(22(28)26-18-9-7-17(13-24)19(23)12-18)29-20(27)10-8-16-5-2-4-15-6-3-11-25-21(15)16/h2-12,14H,1H3,(H,26,28)/b10-8+
InChIKeySVFAFJZPAXUNKG-CSKARUKUSA-N
MW405.84 g/mol
LogP4.34
Rot. Bonds5

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

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16617923) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16617923
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc2cccnc12)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C22H16ClN3O3/c1-14(22(28)26-18-9-7-17(13-24)19(23)12-18)29-20(27)10-8-16-5-2-4-15-6-3-11-25-21(15)16/h2-12,14H,1H3,(H,26,28)/b10-8+
InChIKeySVFAFJZPAXUNKG-CSKARUKUSA-N
XLogP4.34
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607806
[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-quinolin-8-ylprop-2-enoate
CID 16607812
(1-amino-1-oxopropan-2-yl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16608019
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8957244
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617866
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55509264
[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-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786960
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46617467
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022308

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16617923) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate is CC(OC(=O)/C=C/c1cccc2cccnc12)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is SVFAFJZPAXUNKG-CSKARUKUSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c1-14(22(28)26-18-9-7-17(13-24)19(23)12-18)29-20(27)10-8-16-5-2-4-15-6-3-11-25-21(15)16/h2-12,14H,1H3,(H,26,28)/b10-8+.
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 405.84 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16617923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).