4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one

C24H19N3O6 — CID 155549798

IUPAC4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C24H19N3O6/c1-15-10-24(29)33-22-12-19(5-6-20(15)22)31-14-17-13-27(26-25-17)8-9-30-18-4-2-16-3-7-23(28)32-21(16)11-18/h2-7,10-13H,8-9,14H2,1H3
InChIKeyLLUQHOVHVFTKCE-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.46
Rot. Bonds7

About 4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one

4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 155549798) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is 4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID155549798
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CCOc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIInChI=1S/C24H19N3O6/c1-15-10-24(29)33-22-12-19(5-6-20(15)22)31-14-17-13-27(26-25-17)8-9-30-18-4-2-16-3-7-23(28)32-21(16)11-18/h2-7,10-13H,8-9,14H2,1H3
InChIKeyLLUQHOVHVFTKCE-UHFFFAOYSA-N
XLogP3.46
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
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-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one (CID 155549798) is 4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3cn(CCOc4ccc5ccc(=O)oc5c4)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is LLUQHOVHVFTKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-15-10-24(29)33-22-12-19(5-6-20(15)22)31-14-17-13-27(26-25-17)8-9-30-18-4-2-16-3-7-23(28)32-21(16)11-18/h2-7,10-13H,8-9,14H2,1H3.
What are the key properties of 4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one?
4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 445.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[1-[2-(2-oxochromen-7-yl)oxyethyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 155549798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).