[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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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).