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

C17H15ClN2O3 — CID 78808908

IUPAC(2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccccc1Cl
InChIInChI=1S/C17H15ClN2O3/c1-10-12(11(2)20-17(22)13(10)9-19)7-8-16(21)23-15-6-4-3-5-14(15)18/h3-6H,7-8H2,1-2H3,(H,20,22)
InChIKeyFNJSFGGUBQVVQR-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.06
Rot. Bonds4

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

(2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 78808908) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is (2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID78808908
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name(2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccccc1Cl
InChIInChI=1S/C17H15ClN2O3/c1-10-12(11(2)20-17(22)13(10)9-19)7-8-16(21)23-15-6-4-3-5-14(15)18/h3-6H,7-8H2,1-2H3,(H,20,22)
InChIKeyFNJSFGGUBQVVQR-UHFFFAOYSA-N
XLogP3.06
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of (2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 78808908) is (2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for (2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for (2-chlorophenyl) 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)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is FNJSFGGUBQVVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-10-12(11(2)20-17(22)13(10)9-19)7-8-16(21)23-15-6-4-3-5-14(15)18/h3-6H,7-8H2,1-2H3,(H,20,22).
What are the key properties of (2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
(2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 330.77 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 78808908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).