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

C20H17N3O4 — CID 177393399

IUPAC6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(-c2cn(Cc3cc(=O)oc4ccc(OC)cc34)nn2)cc1
InChIInChI=1S/C20H17N3O4/c1-25-15-5-3-13(4-6-15)18-12-23(22-21-18)11-14-9-20(24)27-19-8-7-16(26-2)10-17(14)19/h3-10,12H,11H2,1-2H3
InChIKeyBJPUGPGDHLOKAL-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.12
Rot. Bonds5

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

6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one (PubChem CID 177393399) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one
PubChem CID177393399
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(-c2cn(Cc3cc(=O)oc4ccc(OC)cc34)nn2)cc1
InChIInChI=1S/C20H17N3O4/c1-25-15-5-3-13(4-6-15)18-12-23(22-21-18)11-14-9-20(24)27-19-8-7-16(26-2)10-17(14)19/h3-10,12H,11H2,1-2H3
InChIKeyBJPUGPGDHLOKAL-UHFFFAOYSA-N
XLogP3.12
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.12
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

7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 155548843
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
6-methoxy-4-(4-methoxyphenyl)chromen-2-one
CID 10516997
4-(2-bromoethyl)-6-methoxychromen-2-one
CID 174375390
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
CID 164517082
7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
CID 139202205
4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one
CID 46269046
1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)triazole
CID 129189733
1-(2-methoxyethyl)-4-(4-methoxyphenyl)triazole
CID 50852608
4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]benzenesulfonamide
CID 71723308
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one (CID 177393399) is 6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one is COc1ccc(-c2cn(Cc3cc(=O)oc4ccc(OC)cc34)nn2)cc1.
What is the InChIKey of 6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one?
The InChIKey is BJPUGPGDHLOKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-25-15-5-3-13(4-6-15)18-12-23(22-21-18)11-14-9-20(24)27-19-8-7-16(26-2)10-17(14)19/h3-10,12H,11H2,1-2H3.
What are the key properties of 6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one?
6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one has a molecular weight of 363.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 177393399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).