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

C20H18O5 — CID 7780663

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C20H18O5/c1-13-3-6-16(14(2)9-13)17(21)11-23-20(22)8-5-15-4-7-18-19(10-15)25-12-24-18/h3-10H,11-12H2,1-2H3/b8-5+
InChIKeyOVAMJHFKQKXDEN-VMPITWQZSA-N
MW338.36 g/mol
LogP3.47
Rot. Bonds5

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

[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7780663) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7780663
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C20H18O5/c1-13-3-6-16(14(2)9-13)17(21)11-23-20(22)8-5-15-4-7-18-19(10-15)25-12-24-18/h3-10H,11-12H2,1-2H3/b8-5+
InChIKeyOVAMJHFKQKXDEN-VMPITWQZSA-N
XLogP3.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16619601
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705215
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2121293
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8954039
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2468667
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623392
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665141
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623897

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 7780663) is [2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is Cc1ccc(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is OVAMJHFKQKXDEN-VMPITWQZSA-N. The full InChI is InChI=1S/C20H18O5/c1-13-3-6-16(14(2)9-13)17(21)11-23-20(22)8-5-15-4-7-18-19(10-15)25-12-24-18/h3-10H,11-12H2,1-2H3/b8-5+.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 338.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7780663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).