4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one

C22H21N3O4 — CID 127036498

IUPAC4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4cc(C)cc(C)c34)nn2)cc1
InChIInChI=1S/C22H21N3O4/c1-14-8-15(2)22-16(10-21(26)29-20(22)9-14)11-25-12-17(23-24-25)13-28-19-6-4-18(27-3)5-7-19/h4-10,12H,11,13H2,1-3H3
InChIKeyUBKJKODCGMIZEO-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.64
Rot. Bonds6

About 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one

4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one (PubChem CID 127036498) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one
PubChem CID127036498
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one
SMILESCOc1ccc(OCc2cn(Cc3cc(=O)oc4cc(C)cc(C)c34)nn2)cc1
InChIInChI=1S/C22H21N3O4/c1-14-8-15(2)22-16(10-21(26)29-20(22)9-14)11-25-12-17(23-24-25)13-28-19-6-4-18(27-3)5-7-19/h4-10,12H,11,13H2,1-3H3
InChIKeyUBKJKODCGMIZEO-UHFFFAOYSA-N
XLogP3.64
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76314297
4-Methyl-7-[[1-[4-(2-oxochromen-7-yl)oxybutyl]triazol-4-yl]methoxy]chromen-2-one
CID 155517722
4-Methyl-7-[[1-[6-(2-oxochromen-7-yl)oxyhexyl]triazol-4-yl]methoxy]chromen-2-one
CID 155534259
4-Methyl-7-[[1-[7-(2-oxochromen-7-yl)oxyheptyl]triazol-4-yl]methoxy]chromen-2-one
CID 155555572
5-Hydroxy-2-[[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one
CID 164612099
5-Hydroxy-2-[[4-[(2-methyl-5-propan-2-ylphenoxy)methyl]triazol-1-yl]methyl]pyran-4-one
CID 164619312
(1-(3-Methoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8d)
CID 118796594
(1-(2-Methylbenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8f)
CID 118796596
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-6-methoxychromen-2-one
CID 76310669
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-6-hydroxychromen-2-one
CID 76314298
4-[3-[4-[[2-methoxy-4-[(1E,4E)-5-naphthalen-1-yl-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]propoxy]chromen-2-one
CID 127047013
4-Methyl-7-((1-benzyl-1h-1,2,3-triazol-4-yl)methoxy)-2h-chromen-2-one
CID 129884073

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one (CID 127036498) is 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one is COc1ccc(OCc2cn(Cc3cc(=O)oc4cc(C)cc(C)c34)nn2)cc1.
What is the InChIKey of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one?
The InChIKey is UBKJKODCGMIZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-8-15(2)22-16(10-21(26)29-20(22)9-14)11-25-12-17(23-24-25)13-28-19-6-4-18(27-3)5-7-19/h4-10,12H,11,13H2,1-3H3.
What are the key properties of 4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one?
4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one has a molecular weight of 391.43 g/mol, XLogP of 3.64, 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]-5,7-dimethylchromen-2-one is sourced from PubChem (CID 127036498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).