8-acetyl-7-ethoxychromen-2-one

C13H12O4 — CID 50925425

IUPAC8-acetyl-7-ethoxychromen-2-one
SMILESCCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIInChI=1S/C13H12O4/c1-3-16-10-6-4-9-5-7-11(15)17-13(9)12(10)8(2)14/h4-7H,3H2,1-2H3
InChIKeyKWMPAFCHEJYQEQ-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.39
Rot. Bonds3

About 8-acetyl-7-ethoxychromen-2-one

8-acetyl-7-ethoxychromen-2-one (PubChem CID 50925425) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 8-acetyl-7-ethoxychromen-2-one.

Molecular Properties

Compound Name8-acetyl-7-ethoxychromen-2-one
PubChem CID50925425
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name8-acetyl-7-ethoxychromen-2-one
SMILESCCOc1ccc2ccc(=O)oc2c1C(C)=O
InChIInChI=1S/C13H12O4/c1-3-16-10-6-4-9-5-7-11(15)17-13(9)12(10)8(2)14/h4-7H,3H2,1-2H3
InChIKeyKWMPAFCHEJYQEQ-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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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-7-ethoxychromen-2-one?
The IUPAC name of 8-acetyl-7-ethoxychromen-2-one (CID 50925425) is 8-acetyl-7-ethoxychromen-2-one.
What is the SMILES notation for 8-acetyl-7-ethoxychromen-2-one?
The canonical SMILES for 8-acetyl-7-ethoxychromen-2-one is CCOc1ccc2ccc(=O)oc2c1C(C)=O.
What is the InChIKey of 8-acetyl-7-ethoxychromen-2-one?
The InChIKey is KWMPAFCHEJYQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-3-16-10-6-4-9-5-7-11(15)17-13(9)12(10)8(2)14/h4-7H,3H2,1-2H3.
What are the key properties of 8-acetyl-7-ethoxychromen-2-one?
8-acetyl-7-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 8-acetyl-7-ethoxychromen-2-one is sourced from PubChem (CID 50925425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).