[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C21H20O7 — CID 7623392

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCCO3)c(OC)c1
InChIInChI=1S/C21H20O7/c1-24-15-5-6-16(19(12-15)25-2)17(22)13-28-21(23)8-4-14-3-7-18-20(11-14)27-10-9-26-18/h3-8,11-12H,9-10,13H2,1-2H3/b8-4+
InChIKeyOBJBZRSQHOHOJW-XBXARRHUSA-N
MW384.38 g/mol
LogP2.91
Rot. Bonds7

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 7623392) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID7623392
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCCO3)c(OC)c1
InChIInChI=1S/C21H20O7/c1-24-15-5-6-16(19(12-15)25-2)17(22)13-28-21(23)8-4-14-3-7-18-20(11-14)27-10-9-26-18/h3-8,11-12H,9-10,13H2,1-2H3/b8-4+
InChIKeyOBJBZRSQHOHOJW-XBXARRHUSA-N
XLogP2.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4008524
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723917
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8954039
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723997
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2555819
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2456616
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622002
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623897
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3977727
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954356
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200360

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 7623392) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCCO3)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is OBJBZRSQHOHOJW-XBXARRHUSA-N. The full InChI is InChI=1S/C21H20O7/c1-24-15-5-6-16(19(12-15)25-2)17(22)13-28-21(23)8-4-14-3-7-18-20(11-14)27-10-9-26-18/h3-8,11-12H,9-10,13H2,1-2H3/b8-4+.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 384.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 7623392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).