(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate

C18H17N3O5 — CID 3662237

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
SMILESCOc1cc(C)ccc1OCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H17N3O5/c1-12-7-8-15(16(9-12)24-2)25-10-17(22)26-11-21-18(23)13-5-3-4-6-14(13)19-20-21/h3-9H,10-11H2,1-2H3
InChIKeyGJNTWHLSWMBPNK-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.69
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate (PubChem CID 3662237) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
PubChem CID3662237
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
SMILESCOc1cc(C)ccc1OCC(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H17N3O5/c1-12-7-8-15(16(9-12)24-2)25-10-17(22)26-11-21-18(23)13-5-3-4-6-14(13)19-20-21/h3-9H,10-11H2,1-2H3
InChIKeyGJNTWHLSWMBPNK-UHFFFAOYSA-N
XLogP1.69
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 8011231
(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
3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one
CID 51086563
(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 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827724
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3997259
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847816
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2367823
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 30907588

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate (CID 3662237) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate is COc1cc(C)ccc1OCC(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate?
The InChIKey is GJNTWHLSWMBPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-12-7-8-15(16(9-12)24-2)25-10-17(22)26-11-21-18(23)13-5-3-4-6-14(13)19-20-21/h3-9H,10-11H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate has a molecular weight of 355.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate is sourced from PubChem (CID 3662237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).