3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide

C19H17ClN2O4 — CID 47052896

IUPAC3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide
SMILESCOc1cc(C(=O)C(C#N)C(=O)Nc2ccc(C)cc2)cc(Cl)c1OC
InChIInChI=1S/C19H17ClN2O4/c1-11-4-6-13(7-5-11)22-19(24)14(10-21)17(23)12-8-15(20)18(26-3)16(9-12)25-2/h4-9,14H,1-3H3,(H,22,24)
InChIKeySGWYWFBEYGWOLW-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.63
Rot. Bonds6

About 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide

3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide (PubChem CID 47052896) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide
PubChem CID47052896
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide
SMILESCOc1cc(C(=O)C(C#N)C(=O)Nc2ccc(C)cc2)cc(Cl)c1OC
InChIInChI=1S/C19H17ClN2O4/c1-11-4-6-13(7-5-11)22-19(24)14(10-21)17(23)12-8-15(20)18(26-3)16(9-12)25-2/h4-9,14H,1-3H3,(H,22,24)
InChIKeySGWYWFBEYGWOLW-UHFFFAOYSA-N
XLogP3.63
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)-3-oxopropanamide
CID 47052906
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711650
(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 98449975
2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382
3-chloro-4,5-dimethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 9475893
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
3-chloro-4,5-dimethoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679409
(2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
CID 98142107
N-(4-tert-butylphenyl)-3-chloro-4,5-dimethoxybenzamide
CID 7913840
2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 87012140
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide?
The IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide (CID 47052896) is 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide is COc1cc(C(=O)C(C#N)C(=O)Nc2ccc(C)cc2)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide?
The InChIKey is SGWYWFBEYGWOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-11-4-6-13(7-5-11)22-19(24)14(10-21)17(23)12-8-15(20)18(26-3)16(9-12)25-2/h4-9,14H,1-3H3,(H,22,24).
What are the key properties of 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide?
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide has a molecular weight of 372.81 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 47052896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).