ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C22H21NO5 — CID 2873955

IUPACethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O
InChIInChI=1S/C22H21NO5/c1-3-27-22(26)18-12(2)23-15-8-6-9-16(24)20(15)19(18)14-11-28-17-10-5-4-7-13(17)21(14)25/h4-5,7,10-11,19,23H,3,6,8-9H2,1-2H3
InChIKeyZROOABQEMVDFHX-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.32
Rot. Bonds3

About ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2873955) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2873955
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Nameethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O
InChIInChI=1S/C22H21NO5/c1-3-27-22(26)18-12(2)23-15-8-6-9-16(24)20(15)19(18)14-11-28-17-10-5-4-7-13(17)21(14)25/h4-5,7,10-11,19,23H,3,6,8-9H2,1-2H3
InChIKeyZROOABQEMVDFHX-UHFFFAOYSA-N
XLogP3.32
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2873955) is ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O.
What is the InChIKey of ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZROOABQEMVDFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-27-22(26)18-12(2)23-15-8-6-9-16(24)20(15)19(18)14-11-28-17-10-5-4-7-13(17)21(14)25/h4-5,7,10-11,19,23H,3,6,8-9H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2873955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).