(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C20H16N4O5 — CID 3997259

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCn2nnc3ccccc3c2=O)ccc1OCC#N
InChIInChI=1S/C20H16N4O5/c1-27-18-12-14(6-8-17(18)28-11-10-21)7-9-19(25)29-13-24-20(26)15-4-2-3-5-16(15)22-23-24/h2-9,12H,11,13H2,1H3
InChIKeyAIFIJOGLNUEWTE-UHFFFAOYSA-N
MW392.37 g/mol
LogP1.92
Rot. Bonds7

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 3997259) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID3997259
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCn2nnc3ccccc3c2=O)ccc1OCC#N
InChIInChI=1S/C20H16N4O5/c1-27-18-12-14(6-8-17(18)28-11-10-21)7-9-19(25)29-13-24-20(26)15-4-2-3-5-16(15)22-23-24/h2-9,12H,11,13H2,1H3
InChIKeyAIFIJOGLNUEWTE-UHFFFAOYSA-N
XLogP1.92
TPSA116.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4558981
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 4023290
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2125037
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725154
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3662237
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
CID 3325026
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186668
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
[2-(dimethylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3329655
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
(2-methoxy-5-methylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8949341
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2478298

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 3997259) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OCn2nnc3ccccc3c2=O)ccc1OCC#N.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is AIFIJOGLNUEWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c1-27-18-12-14(6-8-17(18)28-11-10-21)7-9-19(25)29-13-24-20(26)15-4-2-3-5-16(15)22-23-24/h2-9,12H,11,13H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 392.37 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 3997259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).