(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate

C18H17N3O4 — CID 2548793

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
SMILESO=C(CCCOc1ccccc1)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H17N3O4/c22-17(11-6-12-24-14-7-2-1-3-8-14)25-13-21-18(23)15-9-4-5-10-16(15)19-20-21/h1-5,7-10H,6,11-13H2
InChIKeyHLKIFWWZUKKGQA-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.15
Rot. Bonds7

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate (PubChem CID 2548793) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
PubChem CID2548793
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate
SMILESO=C(CCCOc1ccccc1)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H17N3O4/c22-17(11-6-12-24-14-7-2-1-3-8-14)25-13-21-18(23)15-9-4-5-10-16(15)19-20-21/h1-5,7-10H,6,11-13H2
InChIKeyHLKIFWWZUKKGQA-UHFFFAOYSA-N
XLogP2.15
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7804023
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 3334994
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241901
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
ethyl 4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoate
CID 60671817
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 2714405
4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile
CID 47038218

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate (CID 2548793) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate is O=C(CCCOc1ccccc1)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate?
The InChIKey is HLKIFWWZUKKGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-17(11-6-12-24-14-7-2-1-3-8-14)25-13-21-18(23)15-9-4-5-10-16(15)19-20-21/h1-5,7-10H,6,11-13H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate has a molecular weight of 339.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-phenoxybutanoate is sourced from PubChem (CID 2548793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).