methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate

C17H18N2O4 — CID 10543262

IUPACmethyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCC2CC(C#N)=C(OC)NC2=O)cc1
InChIInChI=1S/C17H18N2O4/c1-22-16-14(10-18)9-13(15(20)19-16)8-5-11-3-6-12(7-4-11)17(21)23-2/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyGEILOFAVVOVRIY-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.92
Rot. Bonds5

About methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate

methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate (PubChem CID 10543262) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate
PubChem CID10543262
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCC2CC(C#N)=C(OC)NC2=O)cc1
InChIInChI=1S/C17H18N2O4/c1-22-16-14(10-18)9-13(15(20)19-16)8-5-11-3-6-12(7-4-11)17(21)23-2/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyGEILOFAVVOVRIY-UHFFFAOYSA-N
XLogP1.92
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 2493645
methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridin-4-yl)benzoate
CID 667347
Methyl 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-4-yl)benzoate
CID 3239514
methyl 4-[(1S,8aR)-3-amino-7-(tert-butyl)-2,4,4-tricyano-1,4,6,7,8,8a-hexahydr onaphthyl]benzoate
CID 6732835
methyl 4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)benzoate
CID 3155411
ethyl 6-amino-5-cyano-4-[4-(methoxycarbonyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 3156410
methyl 6-amino-5-cyano-4-[4-(methoxycarbonyl)phenyl]-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 3156396
methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156423
methyl 4-[(Z)-3-cyano-4-methylpent-2-en-2-yl]benzoate
CID 101355869
Methyl 4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoate
CID 134850439
Methyl 4-(3-amino-2-methyl-3-oxopropyl)benzoate
CID 156541376
Methyl 6-amino-5-cyano-4-[4-(methoxycarbonyl)phenyl]-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 614117

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate (CID 10543262) is methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate is COC(=O)c1ccc(CCC2CC(C#N)=C(OC)NC2=O)cc1.
What is the InChIKey of methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate?
The InChIKey is GEILOFAVVOVRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-22-16-14(10-18)9-13(15(20)19-16)8-5-11-3-6-12(7-4-11)17(21)23-2/h3-4,6-7,13H,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate?
methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate has a molecular weight of 314.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate is sourced from PubChem (CID 10543262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).