butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate

C18H17N3O4 — CID 141332229

IUPACbutyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1O
InChIInChI=1S/C18H17N3O4/c1-2-3-10-25-18(24)14-9-8-12(11-16(14)22)21-17(23)13-6-4-5-7-15(13)19-20-21/h4-9,11,22H,2-3,10H2,1H3
InChIKeyLVMZVBJCRUUWTG-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.44
Rot. Bonds5

About butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate

butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate (PubChem CID 141332229) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate.

Molecular Properties

Compound Namebutyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate
PubChem CID141332229
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namebutyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1O
InChIInChI=1S/C18H17N3O4/c1-2-3-10-25-18(24)14-9-8-12(11-16(14)22)21-17(23)13-6-4-5-7-15(13)19-20-21/h4-9,11,22H,2-3,10H2,1H3
InChIKeyLVMZVBJCRUUWTG-UHFFFAOYSA-N
XLogP2.44
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
butyl 2,4,5-trihydroxybenzoate
CID 139941755
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
dibutyl benzene-1,2-dicarboxylate
CID 69108201
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
hexyl 2-hydroxybenzoate
CID 22629
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate?
The IUPAC name of butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate (CID 141332229) is butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate.
What is the SMILES notation for butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate?
The canonical SMILES for butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate is CCCCOC(=O)c1ccc(-n2nnc3ccccc3c2=O)cc1O.
What is the InChIKey of butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate?
The InChIKey is LVMZVBJCRUUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-3-10-25-18(24)14-9-8-12(11-16(14)22)21-17(23)13-6-4-5-7-15(13)19-20-21/h4-9,11,22H,2-3,10H2,1H3.
What are the key properties of butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate?
butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate has a molecular weight of 339.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)benzoate is sourced from PubChem (CID 141332229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).