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

C21H19N3O5 — CID 127034982

IUPAC6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4ccc(OC)cc34)nn2)cc1
InChIInChI=1S/C21H19N3O5/c1-26-16-3-5-17(6-4-16)28-13-15-12-24(23-22-15)11-14-9-21(25)29-20-8-7-18(27-2)10-19(14)20/h3-10,12H,11,13H2,1-2H3
InChIKeyDBYVVGSLAOPZML-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.03
Rot. Bonds7

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

6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one (PubChem CID 127034982) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one
PubChem CID127034982
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4ccc(OC)cc34)nn2)cc1
InChIInChI=1S/C21H19N3O5/c1-26-16-3-5-17(6-4-16)28-13-15-12-24(23-22-15)11-14-9-21(25)29-20-8-7-18(27-2)10-19(14)20/h3-10,12H,11,13H2,1-2H3
InChIKeyDBYVVGSLAOPZML-UHFFFAOYSA-N
XLogP3.03
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tyrosinase-IN-5
CID 163408785
(1-(2-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8h)
CID 118796598
(1-(3-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8i)
CID 118796599
(1-(4-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8j)
CID 118796600
2-[1-(2-Oxochromen-3-yl)triazol-4-yl]ethyl 2-(4-methoxyphenyl)acetate
CID 44142355
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
CID 73053616
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76314297
4-Methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one
CID 122192680
7-[3-[4-[(2-Oxochromen-7-yl)oxymethyl]triazol-1-yl]propoxy]chromen-2-one
CID 155513298
4-Methyl-7-[[1-[9-(2-oxochromen-7-yl)oxynonyl]triazol-4-yl]methoxy]chromen-2-one
CID 155513875
4-Methyl-7-[[1-[10-(2-oxochromen-7-yl)oxydecyl]triazol-4-yl]methoxy]chromen-2-one
CID 155516092
4-Methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one
CID 155517722

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one (CID 127034982) is 6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one is COc1ccc(OCc2cn(Cc3cc(=O)oc4ccc(OC)cc34)nn2)cc1.
What is the InChIKey of 6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one?
The InChIKey is DBYVVGSLAOPZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-26-16-3-5-17(6-4-16)28-13-15-12-24(23-22-15)11-14-9-21(25)29-20-8-7-18(27-2)10-19(14)20/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one?
6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one has a molecular weight of 393.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 127034982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).