3-acetyl-8-ethoxychromen-2-one

C13H12O4 — CID 3266617

IUPAC3-acetyl-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(C(C)=O)c(=O)oc12
InChIInChI=1S/C13H12O4/c1-3-16-11-6-4-5-9-7-10(8(2)14)13(15)17-12(9)11/h4-7H,3H2,1-2H3
InChIKeyZICQMZDINLBQMB-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.39
Rot. Bonds3

About 3-acetyl-8-ethoxychromen-2-one

3-acetyl-8-ethoxychromen-2-one (PubChem CID 3266617) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 3-acetyl-8-ethoxychromen-2-one.

Molecular Properties

Compound Name3-acetyl-8-ethoxychromen-2-one
PubChem CID3266617
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name3-acetyl-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(C(C)=O)c(=O)oc12
InChIInChI=1S/C13H12O4/c1-3-16-11-6-4-5-9-7-10(8(2)14)13(15)17-12(9)11/h4-7H,3H2,1-2H3
InChIKeyZICQMZDINLBQMB-UHFFFAOYSA-N
XLogP2.39
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-ethoxy-2-oxochromene-3-carboxylate
CID 4084032
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886
8-ethoxy-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
CID 25252554
8-ethoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 16645433
8-ethoxy-N-(2-ethylphenyl)-2-oxochromene-3-carboxamide
CID 16645381
8-ethoxy-N-(2-fluorophenyl)-2-oxochromene-3-carboxamide
CID 6460214
N'-(3-chlorobenzoyl)-8-ethoxy-2-oxochromene-3-carbohydrazide
CID 16645463
8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride
CID 170307373
ethyl 2-oxo-8-prop-2-enoxychromene-3-carboxylate
CID 11587162
8-ethoxy-N'-(2-hydroxy-5-methoxybenzoyl)-2-oxochromene-3-carbohydrazide
CID 146000873
8-ethoxy-N-ethyl-2-oxo-N-(pyridin-4-ylmethyl)chromene-3-carboxamide
CID 6468907
8-ethoxy-2-oxochromene-3-sulfonamide
CID 164628509

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-ethoxychromen-2-one?
The IUPAC name of 3-acetyl-8-ethoxychromen-2-one (CID 3266617) is 3-acetyl-8-ethoxychromen-2-one.
What is the SMILES notation for 3-acetyl-8-ethoxychromen-2-one?
The canonical SMILES for 3-acetyl-8-ethoxychromen-2-one is CCOc1cccc2cc(C(C)=O)c(=O)oc12.
What is the InChIKey of 3-acetyl-8-ethoxychromen-2-one?
The InChIKey is ZICQMZDINLBQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-16-11-6-4-5-9-7-10(8(2)14)13(15)17-12(9)11/h4-7H,3H2,1-2H3.
What are the key properties of 3-acetyl-8-ethoxychromen-2-one?
3-acetyl-8-ethoxychromen-2-one has a molecular weight of 232.23 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-ethoxychromen-2-one is sourced from PubChem (CID 3266617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).