8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide

C22H20N4O4 — CID 126842575

IUPAC8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCc3cn(Cc4ccccc4C)nn3)c(=O)oc12
InChIInChI=1S/C22H20N4O4/c1-14-6-3-4-7-16(14)12-26-13-17(24-25-26)11-23-21(27)18-10-15-8-5-9-19(29-2)20(15)30-22(18)28/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyOXGFNPMMJBINEW-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.68
Rot. Bonds6

About 8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide

8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (PubChem CID 126842575) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
PubChem CID126842575
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCc3cn(Cc4ccccc4C)nn3)c(=O)oc12
InChIInChI=1S/C22H20N4O4/c1-14-6-3-4-7-16(14)12-26-13-17(24-25-26)11-23-21(27)18-10-15-8-5-9-19(29-2)20(15)30-22(18)28/h3-10,13H,11-12H2,1-2H3,(H,23,27)
InChIKeyOXGFNPMMJBINEW-UHFFFAOYSA-N
XLogP2.68
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide (CID 126842575) is 8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCc3cn(Cc4ccccc4C)nn3)c(=O)oc12.
What is the InChIKey of 8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
The InChIKey is OXGFNPMMJBINEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14-6-3-4-7-16(14)12-26-13-17(24-25-26)11-23-21(27)18-10-15-8-5-9-19(29-2)20(15)30-22(18)28/h3-10,13H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide?
8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 126842575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).