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

C22H19N3O5 — CID 118796597

IUPAC[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
SMILESCc1ccc(Cn2cc(COC(=O)COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C22H19N3O5/c1-15-6-8-16(9-7-15)11-25-12-17(23-24-25)13-29-22(27)14-28-20-10-21(26)30-19-5-3-2-4-18(19)20/h2-10,12H,11,13-14H2,1H3
InChIKeyPRNRJLVFYUSIPU-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.86
Rot. Bonds7

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

[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate (PubChem CID 118796597) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
PubChem CID118796597
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate
SMILESCc1ccc(Cn2cc(COC(=O)COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C22H19N3O5/c1-15-6-8-16(9-7-15)11-25-12-17(23-24-25)13-29-22(27)14-28-20-10-21(26)30-19-5-3-2-4-18(19)20/h2-10,12H,11,13-14H2,1H3
InChIKeyPRNRJLVFYUSIPU-UHFFFAOYSA-N
XLogP2.86
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The IUPAC name of [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate (CID 118796597) is [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate.
What is the SMILES notation for [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The canonical SMILES for [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate is Cc1ccc(Cn2cc(COC(=O)COc3cc(=O)oc4ccccc34)nn2)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
The InChIKey is PRNRJLVFYUSIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-15-6-8-16(9-7-15)11-25-12-17(23-24-25)13-29-22(27)14-28-20-10-21(26)30-19-5-3-2-4-18(19)20/h2-10,12H,11,13-14H2,1H3.
What are the key properties of [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate?
[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate has a molecular weight of 405.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methyl]triazol-4-yl]methyl 2-(2-oxochromen-4-yl)oxyacetate is sourced from PubChem (CID 118796597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).