[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate

C20H14ClN3O3 — CID 18781766

IUPAC[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)cc1
InChIInChI=1S/C20H14ClN3O3/c1-12-2-4-13(5-3-12)20(26)27-15-7-9-18(19(25)11-15)24-22-16-8-6-14(21)10-17(16)23-24/h2-11,25H,1H3
InChIKeyDCLLVHJOUFYUKO-UHFFFAOYSA-N
MW379.80 g/mol
LogP4.31
Rot. Bonds3

About [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate

[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate (PubChem CID 18781766) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate
PubChem CID18781766
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Name[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)cc1
InChIInChI=1S/C20H14ClN3O3/c1-12-2-4-13(5-3-12)20(26)27-15-7-9-18(19(25)11-15)24-22-16-8-6-14(21)10-17(16)23-24/h2-11,25H,1H3
InChIKeyDCLLVHJOUFYUKO-UHFFFAOYSA-N
XLogP4.31
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate (CID 18781766) is [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(-n3nc4ccc(Cl)cc4n3)c(O)c2)cc1.
What is the InChIKey of [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate?
The InChIKey is DCLLVHJOUFYUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c1-12-2-4-13(5-3-12)20(26)27-15-7-9-18(19(25)11-15)24-22-16-8-6-14(21)10-17(16)23-24/h2-11,25H,1H3.
What are the key properties of [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate?
[4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate has a molecular weight of 379.80 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 18781766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).