5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one

C20H18N2O5 — CID 45028052

IUPAC5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one
SMILESCOc1cc(-c2oc(=O)ccc2C#Cc2nccn2C)cc(OC)c1OC
InChIInChI=1S/C20H18N2O5/c1-22-10-9-21-17(22)7-5-13-6-8-18(23)27-19(13)14-11-15(24-2)20(26-4)16(12-14)25-3/h6,8-12H,1-4H3
InChIKeyHHZDFJYUNYGMPC-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.47
Rot. Bonds4

About 5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one

5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one (PubChem CID 45028052) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one.

Molecular Properties

Compound Name5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one
PubChem CID45028052
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one
SMILESCOc1cc(-c2oc(=O)ccc2C#Cc2nccn2C)cc(OC)c1OC
InChIInChI=1S/C20H18N2O5/c1-22-10-9-21-17(22)7-5-13-6-8-18(23)27-19(13)14-11-15(24-2)20(26-4)16(12-14)25-3/h6,8-12H,1-4H3
InChIKeyHHZDFJYUNYGMPC-UHFFFAOYSA-N
XLogP2.47
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one?
The IUPAC name of 5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one (CID 45028052) is 5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one.
What is the SMILES notation for 5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one?
The canonical SMILES for 5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one is COc1cc(-c2oc(=O)ccc2C#Cc2nccn2C)cc(OC)c1OC.
What is the InChIKey of 5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one?
The InChIKey is HHZDFJYUNYGMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-22-10-9-21-17(22)7-5-13-6-8-18(23)27-19(13)14-11-15(24-2)20(26-4)16(12-14)25-3/h6,8-12H,1-4H3.
What are the key properties of 5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one?
5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one has a molecular weight of 366.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one is sourced from PubChem (CID 45028052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).