[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate

C22H19N3O6 — CID 118796594

IUPAC[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
SMILESCOc1cccc(Cn2cc(COC(=O)COc3cc(=O)oc4ccccc34)nn2)c1
InChIInChI=1S/C22H19N3O6/c1-28-17-6-4-5-15(9-17)11-25-12-16(23-24-25)13-30-22(27)14-29-20-10-21(26)31-19-8-3-2-7-18(19)20/h2-10,12H,11,13-14H2,1H3
InChIKeyPNOLWJKQVVYKCP-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.56
Rot. Bonds8

About [1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate

[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate (PubChem CID 118796594) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is [1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate.

Molecular Properties

Compound Name[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
PubChem CID118796594
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
SMILESCOc1cccc(Cn2cc(COC(=O)COc3cc(=O)oc4ccccc34)nn2)c1
InChIInChI=1S/C22H19N3O6/c1-28-17-6-4-5-15(9-17)11-25-12-16(23-24-25)13-30-22(27)14-29-20-10-21(26)31-19-8-3-2-7-18(19)20/h2-10,12H,11,13-14H2,1H3
InChIKeyPNOLWJKQVVYKCP-UHFFFAOYSA-N
XLogP2.56
TPSA105.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1-(2-Chlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8k)
CID 118796601
7-[(1-Phenyltriazol-4-yl)methoxy]chromen-2-one
CID 88314336
2-Ethyl-3-hydroxy-1-[3-[4-[(2-oxochromen-3-yl)oxymethyl]triazol-1-yl]propyl]pyridin-4-one
CID 141753538
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
(1-(3-Chlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-((2-oxo-2H-chromen-4-yl)oxy)acetate (8l)
CID 118796602
(1-(2-Nitrobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8n)
CID 118796604
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-[[1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 118711282

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The IUPAC name of [1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate (CID 118796594) is [1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate.
What is the SMILES notation for [1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The canonical SMILES for [1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate is COc1cccc(Cn2cc(COC(=O)COc3cc(=O)oc4ccccc34)nn2)c1.
What is the InChIKey of [1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The InChIKey is PNOLWJKQVVYKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-28-17-6-4-5-15(9-17)11-25-12-16(23-24-25)13-30-22(27)14-29-20-10-21(26)31-19-8-3-2-7-18(19)20/h2-10,12H,11,13-14H2,1H3.
What are the key properties of [1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate has a molecular weight of 421.41 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate is sourced from PubChem (CID 118796594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).