(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate

C20H20ClN3O4 — CID 8011231

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCn2nnc3ccccc3c2=O)c(C(C)C)cc1Cl
InChIInChI=1S/C20H20ClN3O4/c1-12(2)15-9-16(21)13(3)8-18(15)27-10-19(25)28-11-24-20(26)14-6-4-5-7-17(14)22-23-24/h4-9,12H,10-11H2,1-3H3
InChIKeyHIPSHWYOYMERQT-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.46
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 8011231) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID8011231
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCn2nnc3ccccc3c2=O)c(C(C)C)cc1Cl
InChIInChI=1S/C20H20ClN3O4/c1-12(2)15-9-16(21)13(3)8-18(15)27-10-19(25)28-11-24-20(26)14-6-4-5-7-17(14)22-23-24/h4-9,12H,10-11H2,1-3H3
InChIKeyHIPSHWYOYMERQT-UHFFFAOYSA-N
XLogP3.46
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7804023
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3662237
3-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,3-benzotriazin-4-one
CID 2116108
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802734
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507265
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 55404421
(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34804036
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821312
ethyl 2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]acetate
CID 139226417
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate (CID 8011231) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)OCn2nnc3ccccc3c2=O)c(C(C)C)cc1Cl.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is HIPSHWYOYMERQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-12(2)15-9-16(21)13(3)8-18(15)27-10-19(25)28-11-24-20(26)14-6-4-5-7-17(14)22-23-24/h4-9,12H,10-11H2,1-3H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 401.85 g/mol, XLogP of 3.46, 6 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 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8011231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).