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

C18H17ClN2O3 — CID 8784052

IUPAC(3-chlorophenyl)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)OCc1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O3/c1-11-15(12(2)21-18(23)16(11)9-20)6-7-17(22)24-10-13-4-3-5-14(19)8-13/h3-5,8H,6-7,10H2,1-2H3,(H,21,23)
InChIKeyWJSAJAMMAXMKOY-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.19
Rot. Bonds5

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

(3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 8784052) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID8784052
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(3-chlorophenyl)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)OCc1cccc(Cl)c1
InChIInChI=1S/C18H17ClN2O3/c1-11-15(12(2)21-18(23)16(11)9-20)6-7-17(22)24-10-13-4-3-5-14(19)8-13/h3-5,8H,6-7,10H2,1-2H3,(H,21,23)
InChIKeyWJSAJAMMAXMKOY-UHFFFAOYSA-N
XLogP3.19
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808897
2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784231
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784198
(2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808908
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784092
N-[1-(3-chlorophenyl)ethyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-methylpropanamide
CID 55580062
[2-(3-fluoroanilino)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784175
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 134003492
[2-(4-fluorophenyl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784060
N-(5-chloro-2-methylphenyl)-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
CID 18273873
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784405
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784099

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of (3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 8784052) is (3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for (3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for (3-chlorophenyl)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)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is WJSAJAMMAXMKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11-15(12(2)21-18(23)16(11)9-20)6-7-17(22)24-10-13-4-3-5-14(19)8-13/h3-5,8H,6-7,10H2,1-2H3,(H,21,23).
What are the key properties of (3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
(3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 344.80 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 8784052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).