ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C19H21NO4 — CID 44825794

IUPACethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H21NO4/c1-2-24-19(23)15-11-14-16(9-6-10-17(14)21)20(18(15)22)12-13-7-4-3-5-8-13/h3-5,7-8,15H,2,6,9-12H2,1H3
InChIKeyJBDLGRDJEKSZHS-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.61
Rot. Bonds4

About ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 44825794) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID44825794
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H21NO4/c1-2-24-19(23)15-11-14-16(9-6-10-17(14)21)20(18(15)22)12-13-7-4-3-5-8-13/h3-5,7-8,15H,2,6,9-12H2,1H3
InChIKeyJBDLGRDJEKSZHS-UHFFFAOYSA-N
XLogP2.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 44825794) is ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1CC2=C(CCCC2=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is JBDLGRDJEKSZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-24-19(23)15-11-14-16(9-6-10-17(14)21)20(18(15)22)12-13-7-4-3-5-8-13/h3-5,7-8,15H,2,6,9-12H2,1H3.
What are the key properties of ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 44825794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).