8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid

C13H12O5 — CID 87272074

IUPAC8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid
SMILESCCc1c(OC)ccc2cc(C(=O)O)c(=O)oc12
InChIInChI=1S/C13H12O5/c1-3-8-10(17-2)5-4-7-6-9(12(14)15)13(16)18-11(7)8/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyIJOMQQNWSPRMNF-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.06
Rot. Bonds3

About 8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid

8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid (PubChem CID 87272074) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid
PubChem CID87272074
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid
SMILESCCc1c(OC)ccc2cc(C(=O)O)c(=O)oc12
InChIInChI=1S/C13H12O5/c1-3-8-10(17-2)5-4-7-6-9(12(14)15)13(16)18-11(7)8/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyIJOMQQNWSPRMNF-UHFFFAOYSA-N
XLogP2.06
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxylic acid
CID 86637436
N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
CID 87589718
N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
CID 87589202
8-ethyl-7-methoxy-2-oxo-N-(4-pyrrolidin-2-ylphenyl)chromene-3-carboxamide
CID 24994979
N-[4-(hydroxymethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932181
7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid
CID 86305672
N-(4-hydroxy-2-methylphenyl)-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932448
8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride
CID 170307373
2-ethyl-3,6-dimethoxybenzoic acid
CID 84677566
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 173114860
N-[4-(aminomethyl)-3-methylphenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 24763189
7-methoxy-N-[4-(1-nitrosoethyl)phenyl]-2-oxo-8-propylchromene-3-carboxamide
CID 90787276

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid (CID 87272074) is 8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid is CCc1c(OC)ccc2cc(C(=O)O)c(=O)oc12.
What is the InChIKey of 8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid?
The InChIKey is IJOMQQNWSPRMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-8-10(17-2)5-4-7-6-9(12(14)15)13(16)18-11(7)8/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid?
8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 87272074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).