[2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

C26H18N2O6 — CID 2369683

IUPAC[2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C26H18N2O6/c27-14-19(12-17-10-11-22-23(13-17)34-16-33-22)26(31)32-15-24(29)28-21-9-5-4-8-20(21)25(30)18-6-2-1-3-7-18/h1-13H,15-16H2,(H,28,29)/b19-12-
InChIKeyFVNQOUAFTMZPIX-UNOMPAQXSA-N
MW454.44 g/mol
LogP3.74
Rot. Bonds7

About [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

[2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate (PubChem CID 2369683) has the molecular formula C26H18N2O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
PubChem CID2369683
Molecular FormulaC26H18N2O6
Molecular Weight454.44 g/mol
Exact Mass454.12
IUPAC Name[2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C26H18N2O6/c27-14-19(12-17-10-11-22-23(13-17)34-16-33-22)26(31)32-15-24(29)28-21-9-5-4-8-20(21)25(30)18-6-2-1-3-7-18/h1-13H,15-16H2,(H,28,29)/b19-12-
InChIKeyFVNQOUAFTMZPIX-UNOMPAQXSA-N
XLogP3.74
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2356807
[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2340291
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2356203
[2-(N-ethylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2358254
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2387469
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
[2-(2-cyanoanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2346093
[2-(2-cyanoanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4595087
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
methyl 2-[[2-[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7537426
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 135676394
[2-(2-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990594

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate (CID 2369683) is [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The InChIKey is FVNQOUAFTMZPIX-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H18N2O6/c27-14-19(12-17-10-11-22-23(13-17)34-16-33-22)26(31)32-15-24(29)28-21-9-5-4-8-20(21)25(30)18-6-2-1-3-7-18/h1-13H,15-16H2,(H,28,29)/b19-12-.
What are the key properties of [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
[2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate has a molecular weight of 454.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2369683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).