ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate

C21H22O7 — CID 101412271

IUPACethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc2c(c1)OCO2)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H22O7/c1-5-26-21(22)15(10-13-6-8-16-18(11-13)28-12-27-16)14-7-9-17(23-2)20(25-4)19(14)24-3/h6-11H,5,12H2,1-4H3/b15-10+
InChIKeyJCUSEEHPQKDKBW-XNTDXEJSSA-N
MW386.40 g/mol
LogP3.54
Rot. Bonds7

About ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate

ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate (PubChem CID 101412271) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate
PubChem CID101412271
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Nameethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc2c(c1)OCO2)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H22O7/c1-5-26-21(22)15(10-13-6-8-16-18(11-13)28-12-27-16)14-7-9-17(23-2)20(25-4)19(14)24-3/h6-11H,5,12H2,1-4H3/b15-10+
InChIKeyJCUSEEHPQKDKBW-XNTDXEJSSA-N
XLogP3.54
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (Z)-2-(2,3,4-trimethoxyphenyl)pent-2-enedioate
CID 10020886
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335947
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,3,4-trimethoxybenzamide
CID 55747447
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
(Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 83955702
(Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile
CID 6015742
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate (CID 101412271) is ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate?
The InChIKey is JCUSEEHPQKDKBW-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H22O7/c1-5-26-21(22)15(10-13-6-8-16-18(11-13)28-12-27-16)14-7-9-17(23-2)20(25-4)19(14)24-3/h6-11H,5,12H2,1-4H3/b15-10+.
What are the key properties of ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate?
ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate has a molecular weight of 386.40 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1,3-benzodioxol-5-yl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 101412271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).