3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one

C25H15N3O2 — CID 91744534

IUPAC3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1ccc(-n2nc3ccc4ccccc4c3n2)cc1
InChIInChI=1S/C25H15N3O2/c29-25-21(15-18-6-2-4-8-23(18)30-25)17-9-12-19(13-10-17)28-26-22-14-11-16-5-1-3-7-20(16)24(22)27-28/h1-15H
InChIKeyAXBPMLXYEPSZDF-UHFFFAOYSA-N
MW389.41 g/mol
LogP5.35
Rot. Bonds2

About 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one

3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one (PubChem CID 91744534) has the molecular formula C25H15N3O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one.

Molecular Properties

Compound Name3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one
PubChem CID91744534
Molecular FormulaC25H15N3O2
Molecular Weight389.41 g/mol
Exact Mass389.12
IUPAC Name3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1ccc(-n2nc3ccc4ccccc4c3n2)cc1
InChIInChI=1S/C25H15N3O2/c29-25-21(15-18-6-2-4-8-23(18)30-25)17-9-12-19(13-10-17)28-26-22-14-11-16-5-1-3-7-20(16)24(22)27-28/h1-15H
InChIKeyAXBPMLXYEPSZDF-UHFFFAOYSA-N
XLogP5.35
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one?
The IUPAC name of 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one (CID 91744534) is 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one.
What is the SMILES notation for 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one?
The canonical SMILES for 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one is O=c1oc2ccccc2cc1-c1ccc(-n2nc3ccc4ccccc4c3n2)cc1.
What is the InChIKey of 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one?
The InChIKey is AXBPMLXYEPSZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O2/c29-25-21(15-18-6-2-4-8-23(18)30-25)17-9-12-19(13-10-17)28-26-22-14-11-16-5-1-3-7-20(16)24(22)27-28/h1-15H.
What are the key properties of 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one?
3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one has a molecular weight of 389.41 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzo[e]benzotriazol-2-ylphenyl)chromen-2-one is sourced from PubChem (CID 91744534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).