(4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

C19H17N3O3 — CID 4851565

IUPAC(4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C19H17N3O3/c1-12-16(13(2)22-19(24)17(12)10-21)7-8-18(23)25-11-15-5-3-14(9-20)4-6-15/h3-6H,7-8,11H2,1-2H3,(H,22,24)
InChIKeyBPMSBROMDVMZBE-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.41
Rot. Bonds5

About (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

(4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 4851565) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID4851565
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C19H17N3O3/c1-12-16(13(2)22-19(24)17(12)10-21)7-8-18(23)25-11-15-5-3-14(9-20)4-6-15/h3-6H,7-8,11H2,1-2H3,(H,22,24)
InChIKeyBPMSBROMDVMZBE-UHFFFAOYSA-N
XLogP2.41
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate with MolForge

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Related Compounds

methyl 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]benzoate
CID 2420178
methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 2493645
ethyl 5-cyano-2-methyl-4-(4-methylphenyl)-6-oxo-1H-pyridine-3-carboxylate
CID 127048145
ethyl 5-cyano-4-(4-cyanophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 127048146
1,6-Dihydropyridine-3-carboxylic acid, 5-cyano-2-ethyl-6-oxo-4-phenyl-, methyl ester
CID 624596
Benzyl 5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 9993158
Ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1,6-dihydropyridine-3-carboxylate
CID 12733237
7-[4-(methoxymethyl)phenyl]-1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 44345254
ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 127048147
Methyl 4-[2-cyano-2-(cyclohexylcarbamoyl)eth-1-en-1-yl]benzoate
CID 2092901
5-ethyl-6-methyl-3-(p-tolylmethoxymethyl)-1H-pyridin-2-one
CID 493537
[4-(trifluoromethyl)phenyl]methyl 5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 13537709

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 4851565) is (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is BPMSBROMDVMZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-16(13(2)22-19(24)17(12)10-21)7-8-18(23)25-11-15-5-3-14(9-20)4-6-15/h3-6H,7-8,11H2,1-2H3,(H,22,24).
What are the key properties of (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
(4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 335.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 4851565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).