prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate

C21H21NO7 — CID 86290504

IUPACprop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate
SMILESC=CCOC(=O)N1CCc2c(c(=O)oc3c(/C=C/C(=O)OCC)c(O)ccc23)C1
InChIInChI=1S/C21H21NO7/c1-3-11-28-21(26)22-10-9-13-14-5-7-17(23)15(6-8-18(24)27-4-2)19(14)29-20(25)16(13)12-22/h3,5-8,23H,1,4,9-12H2,2H3/b8-6+
InChIKeyFAIBBTYZEZBWKU-SOFGYWHQSA-N
MW399.40 g/mol
LogP2.76
Rot. Bonds5

About prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate

prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate (PubChem CID 86290504) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate
PubChem CID86290504
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Nameprop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate
SMILESC=CCOC(=O)N1CCc2c(c(=O)oc3c(/C=C/C(=O)OCC)c(O)ccc23)C1
InChIInChI=1S/C21H21NO7/c1-3-11-28-21(26)22-10-9-13-14-5-7-17(23)15(6-8-18(24)27-4-2)19(14)29-20(25)16(13)12-22/h3,5-8,23H,1,4,9-12H2,2H3/b8-6+
InChIKeyFAIBBTYZEZBWKU-SOFGYWHQSA-N
XLogP2.76
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-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 prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate (CID 86290504) is prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate is C=CCOC(=O)N1CCc2c(c(=O)oc3c(/C=C/C(=O)OCC)c(O)ccc23)C1.
What is the InChIKey of prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate?
The InChIKey is FAIBBTYZEZBWKU-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H21NO7/c1-3-11-28-21(26)22-10-9-13-14-5-7-17(23)15(6-8-18(24)27-4-2)19(14)29-20(25)16(13)12-22/h3,5-8,23H,1,4,9-12H2,2H3/b8-6+.
What are the key properties of prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate?
prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-hydroxy-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 86290504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).