ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate

C13H12O5 — CID 23085530

IUPACethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(C)cc(O)cc2oc1=O
InChIInChI=1S/C13H12O5/c1-3-17-12(15)10-6-9-7(2)4-8(14)5-11(9)18-13(10)16/h4-6,14H,3H2,1-2H3
InChIKeyUJGGRQJMFFQDOV-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.98
Rot. Bonds2

About ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate

ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate (PubChem CID 23085530) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate
PubChem CID23085530
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Nameethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(C)cc(O)cc2oc1=O
InChIInChI=1S/C13H12O5/c1-3-17-12(15)10-6-9-7(2)4-8(14)5-11(9)18-13(10)16/h4-6,14H,3H2,1-2H3
InChIKeyUJGGRQJMFFQDOV-UHFFFAOYSA-N
XLogP1.98
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-hydroxy-5-methyl-2-oxochromene-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

Related Compounds

ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate
CID 87515912
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
ethyl 2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]acetate
CID 57361032
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-(ethylamino)-6-methyl-2-oxochromene-3-carboxylate
CID 12792494
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
ethyl 5-[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]-7-methyl-2-oxopyrano[3,2-c]pyridine-3-carboxylate
CID 167896930
ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
CID 54734584
ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-3-hydroxypropanoate
CID 57360821
ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate
CID 2754639
ethyl 4-methyl-2,6-dioxo-9H-pyrano[3,2-g]quinoline-7-carboxylate
CID 10851683

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate (CID 23085530) is ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2c(C)cc(O)cc2oc1=O.
What is the InChIKey of ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate?
The InChIKey is UJGGRQJMFFQDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-17-12(15)10-6-9-7(2)4-8(14)5-11(9)18-13(10)16/h4-6,14H,3H2,1-2H3.
What are the key properties of ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate?
ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate has a molecular weight of 248.23 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate is sourced from PubChem (CID 23085530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).