7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one

C21H17N3O5 — CID 53240183

IUPAC7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CC(=O)c4ccc(O)cc4)nn3)ccc12
InChIInChI=1S/C21H17N3O5/c1-13-8-21(27)29-20-9-17(6-7-18(13)20)28-12-15-10-24(23-22-15)11-19(26)14-2-4-16(25)5-3-14/h2-10,25H,11-12H2,1H3
InChIKeyBOMQIJGHALSHAT-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.86
Rot. Bonds6

About 7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one

7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one (PubChem CID 53240183) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
PubChem CID53240183
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CC(=O)c4ccc(O)cc4)nn3)ccc12
InChIInChI=1S/C21H17N3O5/c1-13-8-21(27)29-20-9-17(6-7-18(13)20)28-12-15-10-24(23-22-15)11-19(26)14-2-4-16(25)5-3-14/h2-10,25H,11-12H2,1H3
InChIKeyBOMQIJGHALSHAT-UHFFFAOYSA-N
XLogP2.86
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]-5-methylchromen-2-one
CID 162658495
4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
CID 164517082
7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 788625
4-methyl-7-[2-[4-(2-phenylethyl)triazol-1-yl]ethoxy]chromen-2-one
CID 155561921
7-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 78788494
4-methyl-7-[(4-methylquinoxalin-4-ium-2-yl)methoxy]chromen-2-one
CID 15434334
2-[4-[(1,6-dihydroxy-9-oxoxanthen-3-yl)oxymethyl]triazol-1-yl]-N-(2,4-dihydroxyphenyl)acetamide
CID 155558468
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
4-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 882295
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844242
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one (CID 53240183) is 7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3cn(CC(=O)c4ccc(O)cc4)nn3)ccc12.
What is the InChIKey of 7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is BOMQIJGHALSHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-13-8-21(27)29-20-9-17(6-7-18(13)20)28-12-15-10-24(23-22-15)11-19(26)14-2-4-16(25)5-3-14/h2-10,25H,11-12H2,1H3.
What are the key properties of 7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one?
7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 391.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 53240183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).