benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate

C26H17N3O4 — CID 11590178

IUPACbenzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate
SMILESO=C(On1nnc2ccccc21)c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C26H17N3O4/c30-25(33-29-22-14-8-7-13-21(22)27-28-29)18-15-16-23-24(17-18)32-26(31-23,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17H
InChIKeyNHJABPDBDZBISC-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.37
Rot. Bonds4

About benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate

benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate (PubChem CID 11590178) has the molecular formula C26H17N3O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate
PubChem CID11590178
Molecular FormulaC26H17N3O4
Molecular Weight435.44 g/mol
Exact Mass435.12
IUPAC Namebenzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate
SMILESO=C(On1nnc2ccccc21)c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C26H17N3O4/c30-25(33-29-22-14-8-7-13-21(22)27-28-29)18-15-16-23-24(17-18)32-26(31-23,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17H
InChIKeyNHJABPDBDZBISC-UHFFFAOYSA-N
XLogP4.37
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate (CID 11590178) is benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate is O=C(On1nnc2ccccc21)c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is NHJABPDBDZBISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O4/c30-25(33-29-22-14-8-7-13-21(22)27-28-29)18-15-16-23-24(17-18)32-26(31-23,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-17H.
What are the key properties of benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate?
benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2,2-diphenyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 11590178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).