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

C19H19ClN2O4 — CID 8784231

IUPAC2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4/c1-12-16(13(2)22-19(24)17(12)11-21)7-8-18(23)26-10-9-25-15-5-3-14(20)4-6-15/h3-6H,7-10H2,1-2H3,(H,22,24)
InChIKeyDLOLSQLQRKZFPV-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.07
Rot. Bonds7

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

2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 8784231) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID8784231
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4/c1-12-16(13(2)22-19(24)17(12)11-21)7-8-18(23)26-10-9-25-15-5-3-14(20)4-6-15/h3-6H,7-10H2,1-2H3,(H,22,24)
InChIKeyDLOLSQLQRKZFPV-UHFFFAOYSA-N
XLogP3.07
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 8784231) is 2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 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)OCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is DLOLSQLQRKZFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-12-16(13(2)22-19(24)17(12)11-21)7-8-18(23)26-10-9-25-15-5-3-14(20)4-6-15/h3-6H,7-10H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 374.82 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 8784231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).