4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one

C21H19N3O4 — CID 127037265

IUPAC4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4cc(C)ccc34)nn2)cc1
InChIInChI=1S/C21H19N3O4/c1-14-3-8-19-15(10-21(25)28-20(19)9-14)11-24-12-16(22-23-24)13-27-18-6-4-17(26-2)5-7-18/h3-10,12H,11,13H2,1-2H3
InChIKeyRHLGMYMMQMMNTB-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.33
Rot. Bonds6

About 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one

4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one (PubChem CID 127037265) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one
PubChem CID127037265
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4cc(C)ccc34)nn2)cc1
InChIInChI=1S/C21H19N3O4/c1-14-3-8-19-15(10-21(25)28-20(19)9-14)11-24-12-16(22-23-24)13-27-18-6-4-17(26-2)5-7-18/h3-10,12H,11,13H2,1-2H3
InChIKeyRHLGMYMMQMMNTB-UHFFFAOYSA-N
XLogP3.33
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]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
4-Methyl-7-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]chromen-2-one
CID 155518078

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one (CID 127037265) is 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one is COc1ccc(OCc2cn(Cc3cc(=O)oc4cc(C)ccc34)nn2)cc1.
What is the InChIKey of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one?
The InChIKey is RHLGMYMMQMMNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-3-8-19-15(10-21(25)28-20(19)9-14)11-24-12-16(22-23-24)13-27-18-6-4-17(26-2)5-7-18/h3-10,12H,11,13H2,1-2H3.
What are the key properties of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one?
4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one has a molecular weight of 377.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 127037265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).