ethyl 3-ethynyl-2-oxochromene-6-carboxylate

C14H10O4 — CID 166446951

IUPACethyl 3-ethynyl-2-oxochromene-6-carboxylate
SMILESC#Cc1cc2cc(C(=O)OCC)ccc2oc1=O
InChIInChI=1S/C14H10O4/c1-3-9-7-11-8-10(13(15)17-4-2)5-6-12(11)18-14(9)16/h1,5-8H,4H2,2H3
InChIKeyXEYPTPPGUCQBRC-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.95
Rot. Bonds2

About ethyl 3-ethynyl-2-oxochromene-6-carboxylate

ethyl 3-ethynyl-2-oxochromene-6-carboxylate (PubChem CID 166446951) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is ethyl 3-ethynyl-2-oxochromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethynyl-2-oxochromene-6-carboxylate
PubChem CID166446951
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Nameethyl 3-ethynyl-2-oxochromene-6-carboxylate
SMILESC#Cc1cc2cc(C(=O)OCC)ccc2oc1=O
InChIInChI=1S/C14H10O4/c1-3-9-7-11-8-10(13(15)17-4-2)5-6-12(11)18-14(9)16/h1,5-8H,4H2,2H3
InChIKeyXEYPTPPGUCQBRC-UHFFFAOYSA-N
XLogP1.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-ethynyl-2-oxochromene-6-carboxylate 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 ethyl 3-ethynyl-2-oxochromene-6-carboxylate?
The IUPAC name of ethyl 3-ethynyl-2-oxochromene-6-carboxylate (CID 166446951) is ethyl 3-ethynyl-2-oxochromene-6-carboxylate.
What is the SMILES notation for ethyl 3-ethynyl-2-oxochromene-6-carboxylate?
The canonical SMILES for ethyl 3-ethynyl-2-oxochromene-6-carboxylate is C#Cc1cc2cc(C(=O)OCC)ccc2oc1=O.
What is the InChIKey of ethyl 3-ethynyl-2-oxochromene-6-carboxylate?
The InChIKey is XEYPTPPGUCQBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4/c1-3-9-7-11-8-10(13(15)17-4-2)5-6-12(11)18-14(9)16/h1,5-8H,4H2,2H3.
What are the key properties of ethyl 3-ethynyl-2-oxochromene-6-carboxylate?
ethyl 3-ethynyl-2-oxochromene-6-carboxylate has a molecular weight of 242.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethynyl-2-oxochromene-6-carboxylate is sourced from PubChem (CID 166446951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).