ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate

C22H22N2O4 — CID 110426633

IUPACethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2cc3ccc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-3-28-22(27)15-6-9-18(10-7-15)23-20(25)11-8-17-13-16-5-4-14(2)12-19(16)24-21(17)26/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyQJKSWAMQNUFIOG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.58
Rot. Bonds6

About ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate

ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate (PubChem CID 110426633) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate
PubChem CID110426633
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Nameethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2cc3ccc(C)cc3[nH]c2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-3-28-22(27)15-6-9-18(10-7-15)23-20(25)11-8-17-13-16-5-4-14(2)12-19(16)24-21(17)26/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyQJKSWAMQNUFIOG-UHFFFAOYSA-N
XLogP3.58
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(7-fluoro-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate
CID 110426665
3-(6-methyl-2-oxo-1H-quinolin-3-yl)-N-(4-methylphenyl)propanamide
CID 110331250
N-(4-ethoxyphenyl)-3-(6-methyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331268
N-(4-acetamidophenyl)-3-(7-fluoro-2-oxo-1H-quinolin-3-yl)propanamide
CID 110423904
3-(7-fluoro-2-oxo-1H-quinolin-3-yl)-N-(4-methoxyphenyl)propanamide
CID 110422053
3-(7-methyl-2-oxo-1H-quinolin-3-yl)-N-pentylpropanamide
CID 110331188
N-(4-chlorophenyl)-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide
CID 110298893
3-(6-methyl-2-oxo-1H-quinolin-3-yl)-N-(3-methylphenyl)propanamide
CID 110331249
methyl 2-chloro-5-[3-(2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate
CID 110354113
3-(7-methyl-2-oxo-1H-quinolin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 110423215
ethyl 4-[(7-fluoro-2-oxo-1H-quinoline-3-carbonyl)amino]benzoate
CID 110426635
3-(2-oxo-1H-quinolin-3-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 110331033

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate (CID 110426633) is ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2cc3ccc(C)cc3[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate?
The InChIKey is QJKSWAMQNUFIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-28-22(27)15-6-9-18(10-7-15)23-20(25)11-8-17-13-16-5-4-14(2)12-19(16)24-21(17)26/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate?
ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(7-methyl-2-oxo-1H-quinolin-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 110426633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).