6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one

C19H15N3O4 — CID 118709903

IUPAC6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one
SMILESCOc1ccc(-n2cc(COc3ccc4oc(=O)ccc4c3)nn2)cc1
InChIInChI=1S/C19H15N3O4/c1-24-16-5-3-15(4-6-16)22-11-14(20-21-22)12-25-17-7-8-18-13(10-17)2-9-19(23)26-18/h2-11H,12H2,1H3
InChIKeyLMOLEVUSQVNCFT-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.96
Rot. Bonds5

About 6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one

6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one (PubChem CID 118709903) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one
PubChem CID118709903
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one
SMILESCOc1ccc(-n2cc(COc3ccc4oc(=O)ccc4c3)nn2)cc1
InChIInChI=1S/C19H15N3O4/c1-24-16-5-3-15(4-6-16)22-11-14(20-21-22)12-25-17-7-8-18-13(10-17)2-9-19(23)26-18/h2-11H,12H2,1H3
InChIKeyLMOLEVUSQVNCFT-UHFFFAOYSA-N
XLogP2.96
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one (CID 118709903) is 6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one is COc1ccc(-n2cc(COc3ccc4oc(=O)ccc4c3)nn2)cc1.
What is the InChIKey of 6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is LMOLEVUSQVNCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-24-16-5-3-15(4-6-16)22-11-14(20-21-22)12-25-17-7-8-18-13(10-17)2-9-19(23)26-18/h2-11H,12H2,1H3.
What are the key properties of 6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one?
6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 349.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 118709903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).