methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate

C16H12O4 — CID 162778588

IUPACmethyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2c(C#CC3CC3)cccc2o1
InChIInChI=1S/C16H12O4/c1-19-16(18)14-9-12(17)15-11(8-7-10-5-6-10)3-2-4-13(15)20-14/h2-4,9-10H,5-6H2,1H3
InChIKeyXYXBJQYMINBJSY-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.34
Rot. Bonds1

About methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate

methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate (PubChem CID 162778588) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate
PubChem CID162778588
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Namemethyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2c(C#CC3CC3)cccc2o1
InChIInChI=1S/C16H12O4/c1-19-16(18)14-9-12(17)15-11(8-7-10-5-6-10)3-2-4-13(15)20-14/h2-4,9-10H,5-6H2,1H3
InChIKeyXYXBJQYMINBJSY-UHFFFAOYSA-N
XLogP2.34
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate?
The IUPAC name of methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate (CID 162778588) is methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate.
What is the SMILES notation for methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate?
The canonical SMILES for methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate is COC(=O)c1cc(=O)c2c(C#CC3CC3)cccc2o1.
What is the InChIKey of methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate?
The InChIKey is XYXBJQYMINBJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-19-16(18)14-9-12(17)15-11(8-7-10-5-6-10)3-2-4-13(15)20-14/h2-4,9-10H,5-6H2,1H3.
What are the key properties of methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate?
methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-cyclopropylethynyl)-4-oxochromene-2-carboxylate is sourced from PubChem (CID 162778588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).