ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate

C17H13ClFN3O4 — CID 139226417

IUPACethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2nnc3ccccc3c2=O)c(F)cc1Cl
InChIInChI=1S/C17H13ClFN3O4/c1-2-25-16(23)9-26-15-8-14(12(19)7-11(15)18)22-17(24)10-5-3-4-6-13(10)20-21-22/h3-8H,2,9H2,1H3
InChIKeyPEZOWJYNRGXTES-UHFFFAOYSA-N
MW377.76 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate

ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate (PubChem CID 139226417) has the molecular formula C17H13ClFN3O4 and a molecular weight of 377.76 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate
PubChem CID139226417
Molecular FormulaC17H13ClFN3O4
Molecular Weight377.76 g/mol
Exact Mass377.06
IUPAC Nameethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2nnc3ccccc3c2=O)c(F)cc1Cl
InChIInChI=1S/C17H13ClFN3O4/c1-2-25-16(23)9-26-15-8-14(12(19)7-11(15)18)22-17(24)10-5-3-4-6-13(10)20-21-22/h3-8H,2,9H2,1H3
InChIKeyPEZOWJYNRGXTES-UHFFFAOYSA-N
XLogP2.52
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide
CID 139226426
ethyl 2-[2-chloro-5-(4,5-dimethyl-6-oxopyridazin-1-yl)-4-fluorophenoxy]acetate
CID 59875313
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 8011231
[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate
CID 25138681
4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorobenzenediazonium
CID 139822544
ethyl 2-[2,4-dichloro-5-[5-(4-chlorophenyl)tetrazol-1-yl]phenoxy]acetate
CID 1479533
ethyl 2-[[3-[2-chloro-5-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 149136269
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3662237
2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate
CID 165341063
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate
CID 1479536
diethylamino 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
CID 22003549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate (CID 139226417) is ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate is CCOC(=O)COc1cc(-n2nnc3ccccc3c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate?
The InChIKey is PEZOWJYNRGXTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O4/c1-2-25-16(23)9-26-15-8-14(12(19)7-11(15)18)22-17(24)10-5-3-4-6-13(10)20-21-22/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate?
ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate has a molecular weight of 377.76 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate is sourced from PubChem (CID 139226417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).