methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate

C23H22N2O3 — CID 59393162

IUPACmethyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate
SMILESCCc1cc2ccc(C(C)(C#N)Cc3cccc(C(=O)OC)c3)cc2[nH]c1=O
InChIInChI=1S/C23H22N2O3/c1-4-16-11-17-8-9-19(12-20(17)25-21(16)26)23(2,14-24)13-15-6-5-7-18(10-15)22(27)28-3/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyDDDDKIBFVGTTJY-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.90
Rot. Bonds5

About methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate

methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate (PubChem CID 59393162) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate
PubChem CID59393162
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Namemethyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate
SMILESCCc1cc2ccc(C(C)(C#N)Cc3cccc(C(=O)OC)c3)cc2[nH]c1=O
InChIInChI=1S/C23H22N2O3/c1-4-16-11-17-8-9-19(12-20(17)25-21(16)26)23(2,14-24)13-15-6-5-7-18(10-15)22(27)28-3/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyDDDDKIBFVGTTJY-UHFFFAOYSA-N
XLogP3.90
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate with MolForge

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Related Compounds

3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-N-methylbenzamide
CID 59393285
3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane
CID 145469808
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-[3-(methylamino)phenyl]propanenitrile
CID 59392989
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 59393338
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-pyridin-3-ylpropanenitrile
CID 59393271
3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59392991
3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 145469749
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(2-methoxy-6-methyl-4-pyridinyl)-2-methylpropanenitrile
CID 70290208
4-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyridine-2-carbonitrile
CID 59393310
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile
CID 59393456
3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393436
3-(2,5-dimethylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393144

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate?
The IUPAC name of methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate (CID 59393162) is methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate.
What is the SMILES notation for methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate?
The canonical SMILES for methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate is CCc1cc2ccc(C(C)(C#N)Cc3cccc(C(=O)OC)c3)cc2[nH]c1=O.
What is the InChIKey of methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate?
The InChIKey is DDDDKIBFVGTTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-4-16-11-17-8-9-19(12-20(17)25-21(16)26)23(2,14-24)13-15-6-5-7-18(10-15)22(27)28-3/h5-12H,4,13H2,1-3H3,(H,25,26).
What are the key properties of methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate?
methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate has a molecular weight of 374.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate is sourced from PubChem (CID 59393162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).