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

C18H13N3O6 — CID 163408785

IUPAC4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1cc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c2ccccc2o1
InChIInChI=1S/C18H13N3O6/c22-14-5-12(25-10-15(14)23)8-21-7-11(19-20-21)9-26-17-6-18(24)27-16-4-2-1-3-13(16)17/h1-7,10,23H,8-9H2
InChIKeyQZGMNWXEWODPIB-UHFFFAOYSA-N
MW367.32 g/mol
LogP1.67
Rot. Bonds5

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

4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 163408785) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID163408785
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1cc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c2ccccc2o1
InChIInChI=1S/C18H13N3O6/c22-14-5-12(25-10-15(14)23)8-21-7-11(19-20-21)9-26-17-6-18(24)27-16-4-2-1-3-13(16)17/h1-7,10,23H,8-9H2
InChIKeyQZGMNWXEWODPIB-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 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one (CID 163408785) is 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one is O=c1cc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)c2ccccc2o1.
What is the InChIKey of 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is QZGMNWXEWODPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6/c22-14-5-12(25-10-15(14)23)8-21-7-11(19-20-21)9-26-17-6-18(24)27-16-4-2-1-3-13(16)17/h1-7,10,23H,8-9H2.
What are the key properties of 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one?
4-[[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 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 163408785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).