7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one

C18H13N3O6 — CID 164612668

IUPAC7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCc3cn(Cc4cc(=O)c(O)co4)nn3)cc2o1
InChIInChI=1S/C18H13N3O6/c22-15-5-14(26-10-16(15)23)8-21-7-12(19-20-21)9-25-13-3-1-11-2-4-18(24)27-17(11)6-13/h1-7,10,23H,8-9H2
InChIKeyHKMOCOZKMYSEOI-UHFFFAOYSA-N
MW367.32 g/mol
LogP1.67
Rot. Bonds5

About 7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one

7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 164612668) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is 7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID164612668
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCc3cn(Cc4cc(=O)c(O)co4)nn3)cc2o1
InChIInChI=1S/C18H13N3O6/c22-15-5-14(26-10-16(15)23)8-21-7-12(19-20-21)9-25-13-3-1-11-2-4-18(24)27-17(11)6-13/h1-7,10,23H,8-9H2
InChIKeyHKMOCOZKMYSEOI-UHFFFAOYSA-N
XLogP1.67
TPSA120.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one (CID 164612668) is 7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one is O=c1ccc2ccc(OCc3cn(Cc4cc(=O)c(O)co4)nn3)cc2o1.
What is the InChIKey of 7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is HKMOCOZKMYSEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6/c22-15-5-14(26-10-16(15)23)8-21-7-12(19-20-21)9-25-13-3-1-11-2-4-18(24)27-17(11)6-13/h1-7,10,23H,8-9H2.
What are the key properties of 7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one?
7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 367.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 164612668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).