methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate

C26H17N3O6 — CID 164670322

IUPACmethyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(C(=O)OC)nnc2-c2cc(=O)oc3c2ccc2ccccc23)cc1
InChIInChI=1S/C26H17N3O6/c1-33-25(31)16-9-7-15(8-10-16)21-22(28-29-24(27-21)26(32)34-2)19-13-20(30)35-23-17-6-4-3-5-14(17)11-12-18(19)23/h3-13H,1-2H3
InChIKeyARBVGMJUDVSBLP-UHFFFAOYSA-N
MW467.44 g/mol
LogP4.04
Rot. Bonds4

About methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate

methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate (PubChem CID 164670322) has the molecular formula C26H17N3O6 and a molecular weight of 467.44 g/mol. Its IUPAC name is methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate
PubChem CID164670322
Molecular FormulaC26H17N3O6
Molecular Weight467.44 g/mol
Exact Mass467.11
IUPAC Namemethyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(C(=O)OC)nnc2-c2cc(=O)oc3c2ccc2ccccc23)cc1
InChIInChI=1S/C26H17N3O6/c1-33-25(31)16-9-7-15(8-10-16)21-22(28-29-24(27-21)26(32)34-2)19-13-20(30)35-23-17-6-4-3-5-14(17)11-12-18(19)23/h3-13H,1-2H3
InChIKeyARBVGMJUDVSBLP-UHFFFAOYSA-N
XLogP4.04
TPSA121.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate?
The IUPAC name of methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate (CID 164670322) is methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate?
The canonical SMILES for methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate is COC(=O)c1ccc(-c2nc(C(=O)OC)nnc2-c2cc(=O)oc3c2ccc2ccccc23)cc1.
What is the InChIKey of methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate?
The InChIKey is ARBVGMJUDVSBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O6/c1-33-25(31)16-9-7-15(8-10-16)21-22(28-29-24(27-21)26(32)34-2)19-13-20(30)35-23-17-6-4-3-5-14(17)11-12-18(19)23/h3-13H,1-2H3.
What are the key properties of methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate?
methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate has a molecular weight of 467.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methoxycarbonylphenyl)-6-(2-oxobenzo[h]chromen-4-yl)-1,2,4-triazine-3-carboxylate is sourced from PubChem (CID 164670322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).