benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate

C39H36N2O7 — CID 157411094

IUPACbenzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate
SMILESC=CCC1CC(=O)c2ccccc2N1C(=O)OCc1ccccc1.O=CCC1CC(=O)c2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO3.C19H17NO4/c1-2-8-16-13-19(22)17-11-6-7-12-18(17)21(16)20(23)24-14-15-9-4-3-5-10-15;21-11-10-15-12-18(22)16-8-4-5-9-17(16)20(15)19(23)24-13-14-6-2-1-3-7-14/h2-7,9-12,16H,1,8,13-14H2;1-9,11,15H,10,12-13H2
InChIKeyBOHJJOHZEDVSSN-UHFFFAOYSA-N
MW644.72 g/mol
LogP7.73
Rot. Bonds8

About benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate

benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate (PubChem CID 157411094) has the molecular formula C39H36N2O7 and a molecular weight of 644.72 g/mol. Its IUPAC name is benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate
PubChem CID157411094
Molecular FormulaC39H36N2O7
Molecular Weight644.72 g/mol
Exact Mass644.25
IUPAC Namebenzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate
SMILESC=CCC1CC(=O)c2ccccc2N1C(=O)OCc1ccccc1.O=CCC1CC(=O)c2ccccc2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO3.C19H17NO4/c1-2-8-16-13-19(22)17-11-6-7-12-18(17)21(16)20(23)24-14-15-9-4-3-5-10-15;21-11-10-15-12-18(22)16-8-4-5-9-17(16)20(15)19(23)24-13-14-6-2-1-3-7-14/h2-7,9-12,16H,1,8,13-14H2;1-9,11,15H,10,12-13H2
InChIKeyBOHJJOHZEDVSSN-UHFFFAOYSA-N
XLogP7.73
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate
CID 158314464
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 102370680
benzyl (2R)-6-chloro-2-(4-methoxyphenyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
CID 34177913
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
benzyl 2-(2-oxoethyl)-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 102220091
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate (CID 157411094) is benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate is C=CCC1CC(=O)c2ccccc2N1C(=O)OCc1ccccc1.O=CCC1CC(=O)c2ccccc2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is BOHJJOHZEDVSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C19H17NO4/c1-2-8-16-13-19(22)17-11-6-7-12-18(17)21(16)20(23)24-14-15-9-4-3-5-10-15;21-11-10-15-12-18(22)16-8-4-5-9-17(16)20(15)19(23)24-13-14-6-2-1-3-7-14/h2-7,9-12,16H,1,8,13-14H2;1-9,11,15H,10,12-13H2.
What are the key properties of benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate?
benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 644.72 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxo-2-(2-oxoethyl)-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 157411094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).