benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate

C27H21N3O4 — CID 164680648

IUPACbenzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate
SMILESO=C(On1nnc2ccccc21)c1cccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C27H21N3O4/c31-27(34-30-24-16-8-7-15-23(24)28-29-30)22-14-9-17-25(32-18-20-10-3-1-4-11-20)26(22)33-19-21-12-5-2-6-13-21/h1-17H,18-19H2
InChIKeyCRRJKJXNEZTNSE-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.86
Rot. Bonds8

About benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate

benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate (PubChem CID 164680648) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate
PubChem CID164680648
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Namebenzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate
SMILESO=C(On1nnc2ccccc21)c1cccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C27H21N3O4/c31-27(34-30-24-16-8-7-15-23(24)28-29-30)22-14-9-17-25(32-18-20-10-3-1-4-11-20)26(22)33-19-21-12-5-2-6-13-21/h1-17H,18-19H2
InChIKeyCRRJKJXNEZTNSE-UHFFFAOYSA-N
XLogP4.86
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.86
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 2,3-bis(phenylmethoxy)benzoate?
The IUPAC name of benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate (CID 164680648) is benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate.
What is the SMILES notation for benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate?
The canonical SMILES for benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate is O=C(On1nnc2ccccc21)c1cccc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate?
The InChIKey is CRRJKJXNEZTNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c31-27(34-30-24-16-8-7-15-23(24)28-29-30)22-14-9-17-25(32-18-20-10-3-1-4-11-20)26(22)33-19-21-12-5-2-6-13-21/h1-17H,18-19H2.
What are the key properties of benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate?
benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate has a molecular weight of 451.48 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2,3-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 164680648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).