ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate

C19H17NO4 — CID 102347352

IUPACethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C(=O)C(=O)Nc2ccccc21
InChIInChI=1S/C19H17NO4/c1-2-24-18(23)19(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)20-17(22)16(19)21/h3-11H,2,12H2,1H3,(H,20,22)/t19-/m0/s1
InChIKeyRKQYLIRYSFBZJY-IBGZPJMESA-N
MW323.35 g/mol
LogP2.25
Rot. Bonds4

About ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate

ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate (PubChem CID 102347352) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate
PubChem CID102347352
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)C(=O)C(=O)Nc2ccccc21
InChIInChI=1S/C19H17NO4/c1-2-24-18(23)19(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)20-17(22)16(19)21/h3-11H,2,12H2,1H3,(H,20,22)/t19-/m0/s1
InChIKeyRKQYLIRYSFBZJY-IBGZPJMESA-N
XLogP2.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate
CID 744798
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
ethyl 4-oxo-2-phenyl-1,3-dihydroquinazoline-2-carboxylate
CID 5177010
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
ethyl (1R)-1-benzyl-2,2-diphenylcyclopropane-1-carboxylate
CID 166441676
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate?
The IUPAC name of ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate (CID 102347352) is ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate?
The canonical SMILES for ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)C(=O)C(=O)Nc2ccccc21.
What is the InChIKey of ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate?
The InChIKey is RKQYLIRYSFBZJY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-24-18(23)19(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)20-17(22)16(19)21/h3-11H,2,12H2,1H3,(H,20,22)/t19-/m0/s1.
What are the key properties of ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate?
ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 102347352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).