butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate

C18H19N3O3 — CID 18466255

IUPACbutyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate
SMILESCCCCOC(=O)c1ccc2nn(-c3cccc(C)c3O)nc2c1
InChIInChI=1S/C18H19N3O3/c1-3-4-10-24-18(23)13-8-9-14-15(11-13)20-21(19-14)16-7-5-6-12(2)17(16)22/h5-9,11,22H,3-4,10H2,1-2H3
InChIKeyQQOSFNZVQRSVAL-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.39
Rot. Bonds5

About butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate

butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate (PubChem CID 18466255) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate
PubChem CID18466255
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Namebutyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate
SMILESCCCCOC(=O)c1ccc2nn(-c3cccc(C)c3O)nc2c1
InChIInChI=1S/C18H19N3O3/c1-3-4-10-24-18(23)13-8-9-14-15(11-13)20-21(19-14)16-7-5-6-12(2)17(16)22/h5-9,11,22H,3-4,10H2,1-2H3
InChIKeyQQOSFNZVQRSVAL-UHFFFAOYSA-N
XLogP3.39
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate?
The IUPAC name of butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate (CID 18466255) is butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate.
What is the SMILES notation for butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate?
The canonical SMILES for butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate is CCCCOC(=O)c1ccc2nn(-c3cccc(C)c3O)nc2c1.
What is the InChIKey of butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate?
The InChIKey is QQOSFNZVQRSVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-4-10-24-18(23)13-8-9-14-15(11-13)20-21(19-14)16-7-5-6-12(2)17(16)22/h5-9,11,22H,3-4,10H2,1-2H3.
What are the key properties of butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate?
butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-hydroxy-3-methylphenyl)benzotriazole-5-carboxylate is sourced from PubChem (CID 18466255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).