[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

C22H22O7 — CID 35552782

IUPAC[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H22O7/c1-25-19-12-21(27-3)20(26-2)11-15(19)5-7-22(24)29-13-17(23)14-4-6-18-16(10-14)8-9-28-18/h4-7,10-12H,8-9,13H2,1-3H3/b7-5+
InChIKeyHHYDHOIPWBAGAS-FNORWQNLSA-N
MW398.41 g/mol
LogP3.09
Rot. Bonds8

About [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate

[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 35552782) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID35552782
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H22O7/c1-25-19-12-21(27-3)20(26-2)11-15(19)5-7-22(24)29-13-17(23)14-4-6-18-16(10-14)8-9-28-18/h4-7,10-12H,8-9,13H2,1-3H3/b7-5+
InChIKeyHHYDHOIPWBAGAS-FNORWQNLSA-N
XLogP3.09
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723997
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 35533335
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949482
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55537264
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787877
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965941
4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 17495476
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200360
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8002802

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate (CID 35552782) is [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is HHYDHOIPWBAGAS-FNORWQNLSA-N. The full InChI is InChI=1S/C22H22O7/c1-25-19-12-21(27-3)20(26-2)11-15(19)5-7-22(24)29-13-17(23)14-4-6-18-16(10-14)8-9-28-18/h4-7,10-12H,8-9,13H2,1-3H3/b7-5+.
What are the key properties of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 398.41 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 35552782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).