(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate

C17H12FN3O3 — CID 4023290

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(F)cc1)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H12FN3O3/c18-13-8-5-12(6-9-13)7-10-16(22)24-11-21-17(23)14-3-1-2-4-15(14)19-20-21/h1-10H,11H2
InChIKeyXEVJMBTUIXHJLX-UHFFFAOYSA-N
MW325.30 g/mol
LogP2.14
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 4023290) has the molecular formula C17H12FN3O3 and a molecular weight of 325.30 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
PubChem CID4023290
Molecular FormulaC17H12FN3O3
Molecular Weight325.30 g/mol
Exact Mass325.09
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(F)cc1)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C17H12FN3O3/c18-13-8-5-12(6-9-13)7-10-16(22)24-11-21-17(23)14-3-1-2-4-15(14)19-20-21/h1-10H,11H2
InChIKeyXEVJMBTUIXHJLX-UHFFFAOYSA-N
XLogP2.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2125037
(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 (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 3-(3-nitrophenyl)prop-2-enoate
CID 3325026
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4019555
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6186016
(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 (E)-3-quinolin-8-ylprop-2-enoate
CID 16607791
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954315
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate (CID 4023290) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate is O=C(C=Cc1ccc(F)cc1)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is XEVJMBTUIXHJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3/c18-13-8-5-12(6-9-13)7-10-16(22)24-11-21-17(23)14-3-1-2-4-15(14)19-20-21/h1-10H,11H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 325.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 4023290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).