4,5-diethoxychromen-2-one

C13H14O4 — CID 90255780

IUPAC4,5-diethoxychromen-2-one
SMILESCCOc1cccc2oc(=O)cc(OCC)c12
InChIInChI=1S/C13H14O4/c1-3-15-9-6-5-7-10-13(9)11(16-4-2)8-12(14)17-10/h5-8H,3-4H2,1-2H3
InChIKeyQKZHWCCOGVXQME-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.59
Rot. Bonds4

About 4,5-diethoxychromen-2-one

4,5-diethoxychromen-2-one (PubChem CID 90255780) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4,5-diethoxychromen-2-one.

Molecular Properties

Compound Name4,5-diethoxychromen-2-one
PubChem CID90255780
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4,5-diethoxychromen-2-one
SMILESCCOc1cccc2oc(=O)cc(OCC)c12
InChIInChI=1S/C13H14O4/c1-3-15-9-6-5-7-10-13(9)11(16-4-2)8-12(14)17-10/h5-8H,3-4H2,1-2H3
InChIKeyQKZHWCCOGVXQME-UHFFFAOYSA-N
XLogP2.59
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.59
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 4,5-diethoxychromen-2-one?
The IUPAC name of 4,5-diethoxychromen-2-one (CID 90255780) is 4,5-diethoxychromen-2-one.
What is the SMILES notation for 4,5-diethoxychromen-2-one?
The canonical SMILES for 4,5-diethoxychromen-2-one is CCOc1cccc2oc(=O)cc(OCC)c12.
What is the InChIKey of 4,5-diethoxychromen-2-one?
The InChIKey is QKZHWCCOGVXQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-15-9-6-5-7-10-13(9)11(16-4-2)8-12(14)17-10/h5-8H,3-4H2,1-2H3.
What are the key properties of 4,5-diethoxychromen-2-one?
4,5-diethoxychromen-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethoxychromen-2-one is sourced from PubChem (CID 90255780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).