(3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate

C25H17N3O2 — CID 20556631

IUPAC(3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate
SMILESO=C(Oc1cccc(-c2ccccc2)c1)c1ccc(-n2nc3ccccc3n2)cc1
InChIInChI=1S/C25H17N3O2/c29-25(30-22-10-6-9-20(17-22)18-7-2-1-3-8-18)19-13-15-21(16-14-19)28-26-23-11-4-5-12-24(23)27-28/h1-17H
InChIKeyTZQZIQLRNHVAMK-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.31
Rot. Bonds4

About (3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate

(3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate (PubChem CID 20556631) has the molecular formula C25H17N3O2 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate.

Molecular Properties

Compound Name(3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate
PubChem CID20556631
Molecular FormulaC25H17N3O2
Molecular Weight391.43 g/mol
Exact Mass391.13
IUPAC Name(3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate
SMILESO=C(Oc1cccc(-c2ccccc2)c1)c1ccc(-n2nc3ccccc3n2)cc1
InChIInChI=1S/C25H17N3O2/c29-25(30-22-10-6-9-20(17-22)18-7-2-1-3-8-18)19-13-15-21(16-14-19)28-26-23-11-4-5-12-24(23)27-28/h1-17H
InChIKeyTZQZIQLRNHVAMK-UHFFFAOYSA-N
XLogP5.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate?
The IUPAC name of (3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate (CID 20556631) is (3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate.
What is the SMILES notation for (3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate?
The canonical SMILES for (3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate is O=C(Oc1cccc(-c2ccccc2)c1)c1ccc(-n2nc3ccccc3n2)cc1.
What is the InChIKey of (3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate?
The InChIKey is TZQZIQLRNHVAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O2/c29-25(30-22-10-6-9-20(17-22)18-7-2-1-3-8-18)19-13-15-21(16-14-19)28-26-23-11-4-5-12-24(23)27-28/h1-17H.
What are the key properties of (3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate?
(3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate has a molecular weight of 391.43 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylphenyl) 4-(benzotriazol-2-yl)benzoate is sourced from PubChem (CID 20556631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).