[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate

C19H12ClN3O3 — CID 18781765

IUPAC[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(-n2nc3ccccc3n2)c(O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN3O3/c20-13-7-5-12(6-8-13)19(25)26-14-9-10-17(18(24)11-14)23-21-15-3-1-2-4-16(15)22-23/h1-11,24H
InChIKeyBSFURAGRHUROQL-UHFFFAOYSA-N
MW365.78 g/mol
LogP4.00
Rot. Bonds3

About [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate

[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate (PubChem CID 18781765) has the molecular formula C19H12ClN3O3 and a molecular weight of 365.78 g/mol. Its IUPAC name is [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate
PubChem CID18781765
Molecular FormulaC19H12ClN3O3
Molecular Weight365.78 g/mol
Exact Mass365.06
IUPAC Name[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate
SMILESO=C(Oc1ccc(-n2nc3ccccc3n2)c(O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN3O3/c20-13-7-5-12(6-8-13)19(25)26-14-9-10-17(18(24)11-14)23-21-15-3-1-2-4-16(15)22-23/h1-11,24H
InChIKeyBSFURAGRHUROQL-UHFFFAOYSA-N
XLogP4.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate (CID 18781765) is [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate is O=C(Oc1ccc(-n2nc3ccccc3n2)c(O)c1)c1ccc(Cl)cc1.
What is the InChIKey of [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate?
The InChIKey is BSFURAGRHUROQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O3/c20-13-7-5-12(6-8-13)19(25)26-14-9-10-17(18(24)11-14)23-21-15-3-1-2-4-16(15)22-23/h1-11,24H.
What are the key properties of [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate?
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate has a molecular weight of 365.78 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-2-yl)-3-hydroxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 18781765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).