phenyl 2-(2H-benzotriazol-4-yl)benzoate

C19H13N3O2 — CID 20556611

IUPACphenyl 2-(2H-benzotriazol-4-yl)benzoate
SMILESO=C(Oc1ccccc1)c1ccccc1-c1cccc2n[nH]nc12
InChIInChI=1S/C19H13N3O2/c23-19(24-13-7-2-1-3-8-13)16-10-5-4-9-14(16)15-11-6-12-17-18(15)21-22-20-17/h1-12H,(H,20,21,22)
InChIKeyKSPNGPQXDYYOII-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.84
Rot. Bonds3

About phenyl 2-(2H-benzotriazol-4-yl)benzoate

phenyl 2-(2H-benzotriazol-4-yl)benzoate (PubChem CID 20556611) has the molecular formula C19H13N3O2 and a molecular weight of 315.33 g/mol. Its IUPAC name is phenyl 2-(2H-benzotriazol-4-yl)benzoate.

Molecular Properties

Compound Namephenyl 2-(2H-benzotriazol-4-yl)benzoate
PubChem CID20556611
Molecular FormulaC19H13N3O2
Molecular Weight315.33 g/mol
Exact Mass315.10
IUPAC Namephenyl 2-(2H-benzotriazol-4-yl)benzoate
SMILESO=C(Oc1ccccc1)c1ccccc1-c1cccc2n[nH]nc12
InChIInChI=1S/C19H13N3O2/c23-19(24-13-7-2-1-3-8-13)16-10-5-4-9-14(16)15-11-6-12-17-18(15)21-22-20-17/h1-12H,(H,20,21,22)
InChIKeyKSPNGPQXDYYOII-UHFFFAOYSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;2H-benzotriazole-4-carboxylic acid;silver
CID 173422374
phenyl 2-(chloromethyl)benzoate
CID 19609280
copper bis(2H-benzotriazole-4-carboxylate)
CID 70170962
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520
N-(2H-benzotriazol-4-yl)-2-phenoxyacetamide
CID 110732136
phenyl 2-phenoxybenzoate
CID 2471273
phenyl quinoline-8-carboxylate
CID 2227226
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
phenyl 3-hydroxy-2-methoxybenzoate
CID 69024035
2H-benzotriazol-4-yl-(4-methoxyphenyl)methanone
CID 152779914
phenyl 2-iodobenzoate
CID 11416063

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2H-benzotriazol-4-yl)benzoate?
The IUPAC name of phenyl 2-(2H-benzotriazol-4-yl)benzoate (CID 20556611) is phenyl 2-(2H-benzotriazol-4-yl)benzoate.
What is the SMILES notation for phenyl 2-(2H-benzotriazol-4-yl)benzoate?
The canonical SMILES for phenyl 2-(2H-benzotriazol-4-yl)benzoate is O=C(Oc1ccccc1)c1ccccc1-c1cccc2n[nH]nc12.
What is the InChIKey of phenyl 2-(2H-benzotriazol-4-yl)benzoate?
The InChIKey is KSPNGPQXDYYOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2/c23-19(24-13-7-2-1-3-8-13)16-10-5-4-9-14(16)15-11-6-12-17-18(15)21-22-20-17/h1-12H,(H,20,21,22).
What are the key properties of phenyl 2-(2H-benzotriazol-4-yl)benzoate?
phenyl 2-(2H-benzotriazol-4-yl)benzoate has a molecular weight of 315.33 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2H-benzotriazol-4-yl)benzoate is sourced from PubChem (CID 20556611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).