3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide

C18H15ClN2O3 — CID 51086465

IUPAC3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
SMILESCCOc1ccccc1NC(=O)C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O3/c1-2-24-16-6-4-3-5-15(16)21-18(23)14(11-20)17(22)12-7-9-13(19)10-8-12/h3-10,14H,2H2,1H3,(H,21,23)
InChIKeyGQRGMCIOCJALID-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.70
Rot. Bonds6

About 3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide

3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide (PubChem CID 51086465) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
PubChem CID51086465
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
SMILESCCOc1ccccc1NC(=O)C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O3/c1-2-24-16-6-4-3-5-15(16)21-18(23)14(11-20)17(22)12-7-9-13(19)10-8-12/h3-10,14H,2H2,1H3,(H,21,23)
InChIKeyGQRGMCIOCJALID-UHFFFAOYSA-N
XLogP3.70
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 98450338
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide
CID 60554363
4-chloro-N-[4-[[1-(2-ethoxyanilino)-1-oxopropan-2-yl]amino]phenyl]benzamide
CID 60583133
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 2092525
3,5-dichloro-N-(2-ethoxyphenyl)benzamide
CID 2442507
1-(4-chloro-2-methylphenyl)-3-(2-ethoxyphenyl)urea
CID 108991826
(2S)-2-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263916
(2S)-2-amino-N-(2-ethoxyphenyl)butanamide
CID 79025438
1-[(E)-2-(4-chlorophenyl)ethenyl]-3-(2-ethoxyphenyl)urea
CID 108908536
N-(2-cyanophenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955712
(2R)-2-cyano-N-(2-ethoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 5413283

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide?
The IUPAC name of 3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide (CID 51086465) is 3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide is CCOc1ccccc1NC(=O)C(C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide?
The InChIKey is GQRGMCIOCJALID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-2-24-16-6-4-3-5-15(16)21-18(23)14(11-20)17(22)12-7-9-13(19)10-8-12/h3-10,14H,2H2,1H3,(H,21,23).
What are the key properties of 3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide?
3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide has a molecular weight of 342.78 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 51086465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).