3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one

C17H17N3O3 — CID 2478156

IUPAC3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
SMILESCCOc1ccc(OCCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H17N3O3/c1-2-22-13-7-9-14(10-8-13)23-12-11-20-17(21)15-5-3-4-6-16(15)18-19-20/h3-10H,2,11-12H2,1H3
InChIKeyCSFWCRQWVYSUCN-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.27
Rot. Bonds6

About 3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one

3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2478156) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
PubChem CID2478156
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
SMILESCCOc1ccc(OCCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C17H17N3O3/c1-2-22-13-7-9-14(10-8-13)23-12-11-20-17(21)15-5-3-4-6-16(15)18-19-20/h3-10H,2,11-12H2,1H3
InChIKeyCSFWCRQWVYSUCN-UHFFFAOYSA-N
XLogP2.27
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 772663
3-[4-(2-fluorophenoxy)butyl]-4(3H)-quinazolinone
CID 2216097
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methylphenoxy)acetate
CID 2357293
3-[4-(4-ethoxyphenoxy)butyl]-4(3H)-quinazolinone
CID 2582718
N-cyclopropyl-2-[(2-phenoxyacetyl)amino]benzamide
CID 8700142
2-amino-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 1991468
US9556130, test 11
CID 41757362
(S)-N-(1-(4-methoxyphenyl)propan-2-yl)-2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)acetamide
CID 121349679
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 3-methoxybenzoate
CID 866921
2-(3-methylphenoxy)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 1339945
N-allyl-2-[(phenoxyacetyl)amino]benzamide
CID 2194371
2-{[(4-methoxyphenoxy)acetyl]amino}-N-propylbenzamide
CID 2204902

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one (CID 2478156) is 3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one is CCOc1ccc(OCCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is CSFWCRQWVYSUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-22-13-7-9-14(10-8-13)23-12-11-20-17(21)15-5-3-4-6-16(15)18-19-20/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one?
3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 311.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2478156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).