[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C21H17NO6 — CID 8884568

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H17NO6/c1-2-25-17-6-3-14(4-7-17)9-16(11-22)21(24)26-12-18(23)15-5-8-19-20(10-15)28-13-27-19/h3-10H,2,12-13H2,1H3/b16-9+
InChIKeyJSNYTRUGVDQDOY-CXUHLZMHSA-N
MW379.37 g/mol
LogP3.15
Rot. Bonds7

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8884568) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8884568
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H17NO6/c1-2-25-17-6-3-14(4-7-17)9-16(11-22)21(24)26-12-18(23)15-5-8-19-20(10-15)28-13-27-19/h3-10H,2,12-13H2,1H3/b16-9+
InChIKeyJSNYTRUGVDQDOY-CXUHLZMHSA-N
XLogP3.15
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
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'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884482
[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884498
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
[2-(N-ethylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2358254
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8881049
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140974
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884747

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 8884568) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is JSNYTRUGVDQDOY-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H17NO6/c1-2-25-17-6-3-14(4-7-17)9-16(11-22)21(24)26-12-18(23)15-5-8-19-20(10-15)28-13-27-19/h3-10H,2,12-13H2,1H3/b16-9+.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 379.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8884568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).