4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide

C25H18N4O4 — CID 155526092

IUPAC4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C25H18N4O4/c30-24-14-23(21-8-4-5-9-22(21)33-24)32-16-19-15-29(28-27-19)20-12-10-17(11-13-20)25(31)26-18-6-2-1-3-7-18/h1-15H,16H2,(H,26,31)
InChIKeyIIRNZSVSLISKHE-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.20
Rot. Bonds6

About 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide

4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide (PubChem CID 155526092) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide
PubChem CID155526092
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC Name4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C25H18N4O4/c30-24-14-23(21-8-4-5-9-22(21)33-24)32-16-19-15-29(28-27-19)20-12-10-17(11-13-20)25(31)26-18-6-2-1-3-7-18/h1-15H,16H2,(H,26,31)
InChIKeyIIRNZSVSLISKHE-UHFFFAOYSA-N
XLogP4.20
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.20
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 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide?
The IUPAC name of 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide (CID 155526092) is 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide.
What is the SMILES notation for 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide?
The canonical SMILES for 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1.
What is the InChIKey of 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide?
The InChIKey is IIRNZSVSLISKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4/c30-24-14-23(21-8-4-5-9-22(21)33-24)32-16-19-15-29(28-27-19)20-12-10-17(11-13-20)25(31)26-18-6-2-1-3-7-18/h1-15H,16H2,(H,26,31).
What are the key properties of 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide?
4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide has a molecular weight of 438.44 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]-N-phenylbenzamide is sourced from PubChem (CID 155526092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).