7-(benzotriazol-2-yl)-3-phenylchromen-2-one

C21H13N3O2 — CID 18381171

IUPAC7-(benzotriazol-2-yl)-3-phenylchromen-2-one
SMILESO=c1oc2cc(-n3nc4ccccc4n3)ccc2cc1-c1ccccc1
InChIInChI=1S/C21H13N3O2/c25-21-17(14-6-2-1-3-7-14)12-15-10-11-16(13-20(15)26-21)24-22-18-8-4-5-9-19(18)23-24/h1-13H
InChIKeyCPRJXLJHNQKPOE-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.19
Rot. Bonds2

About 7-(benzotriazol-2-yl)-3-phenylchromen-2-one

7-(benzotriazol-2-yl)-3-phenylchromen-2-one (PubChem CID 18381171) has the molecular formula C21H13N3O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 7-(benzotriazol-2-yl)-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-(benzotriazol-2-yl)-3-phenylchromen-2-one
PubChem CID18381171
Molecular FormulaC21H13N3O2
Molecular Weight339.35 g/mol
Exact Mass339.10
IUPAC Name7-(benzotriazol-2-yl)-3-phenylchromen-2-one
SMILESO=c1oc2cc(-n3nc4ccccc4n3)ccc2cc1-c1ccccc1
InChIInChI=1S/C21H13N3O2/c25-21-17(14-6-2-1-3-7-14)12-15-10-11-16(13-20(15)26-21)24-22-18-8-4-5-9-19(18)23-24/h1-13H
InChIKeyCPRJXLJHNQKPOE-UHFFFAOYSA-N
XLogP4.19
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(benzotriazol-2-yl)-3-phenylchromen-2-one?
The IUPAC name of 7-(benzotriazol-2-yl)-3-phenylchromen-2-one (CID 18381171) is 7-(benzotriazol-2-yl)-3-phenylchromen-2-one.
What is the SMILES notation for 7-(benzotriazol-2-yl)-3-phenylchromen-2-one?
The canonical SMILES for 7-(benzotriazol-2-yl)-3-phenylchromen-2-one is O=c1oc2cc(-n3nc4ccccc4n3)ccc2cc1-c1ccccc1.
What is the InChIKey of 7-(benzotriazol-2-yl)-3-phenylchromen-2-one?
The InChIKey is CPRJXLJHNQKPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2/c25-21-17(14-6-2-1-3-7-14)12-15-10-11-16(13-20(15)26-21)24-22-18-8-4-5-9-19(18)23-24/h1-13H.
What are the key properties of 7-(benzotriazol-2-yl)-3-phenylchromen-2-one?
7-(benzotriazol-2-yl)-3-phenylchromen-2-one has a molecular weight of 339.35 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzotriazol-2-yl)-3-phenylchromen-2-one is sourced from PubChem (CID 18381171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).