3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one

C14H12O5 — CID 140728408

IUPAC3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one
SMILESCOC#Cc1coc2cc(OCOC)ccc2c1=O
InChIInChI=1S/C14H12O5/c1-16-6-5-10-8-18-13-7-11(19-9-17-2)3-4-12(13)14(10)15/h3-4,7-8H,9H2,1-2H3
InChIKeyQXGRKXIXAALQMX-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.73
Rot. Bonds3

About 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one

3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one (PubChem CID 140728408) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one.

Molecular Properties

Compound Name3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one
PubChem CID140728408
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one
SMILESCOC#Cc1coc2cc(OCOC)ccc2c1=O
InChIInChI=1S/C14H12O5/c1-16-6-5-10-8-18-13-7-11(19-9-17-2)3-4-12(13)14(10)15/h3-4,7-8H,9H2,1-2H3
InChIKeyQXGRKXIXAALQMX-UHFFFAOYSA-N
XLogP1.73
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one?
The IUPAC name of 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one (CID 140728408) is 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one.
What is the SMILES notation for 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one?
The canonical SMILES for 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one is COC#Cc1coc2cc(OCOC)ccc2c1=O.
What is the InChIKey of 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one?
The InChIKey is QXGRKXIXAALQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-16-6-5-10-8-18-13-7-11(19-9-17-2)3-4-12(13)14(10)15/h3-4,7-8H,9H2,1-2H3.
What are the key properties of 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one?
3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one has a molecular weight of 260.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethynyl)-7-(methoxymethoxy)chromen-4-one is sourced from PubChem (CID 140728408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).