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

C18H13BrO5 — CID 7971731

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13BrO5/c19-14-5-1-12(2-6-14)3-8-18(21)22-10-15(20)13-4-7-16-17(9-13)24-11-23-16/h1-9H,10-11H2/b8-3+
InChIKeySYXRRPCHQBJFPK-FPYGCLRLSA-N
MW389.20 g/mol
LogP3.62
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 7971731) has the molecular formula C18H13BrO5 and a molecular weight of 389.20 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID7971731
Molecular FormulaC18H13BrO5
Molecular Weight389.20 g/mol
Exact Mass387.99
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13BrO5/c19-14-5-1-12(2-6-14)3-8-18(21)22-10-15(20)13-4-7-16-17(9-13)24-11-23-16/h1-9H,10-11H2/b8-3+
InChIKeySYXRRPCHQBJFPK-FPYGCLRLSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 53.62
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-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665141
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705215
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867797
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971851
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9338353
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954356
1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone
CID 82810494
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780663
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949482
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780664
(4-bromo-2-fluorophenyl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705052
[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-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 7971731) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Br)cc1)OCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is SYXRRPCHQBJFPK-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H13BrO5/c19-14-5-1-12(2-6-14)3-8-18(21)22-10-15(20)13-4-7-16-17(9-13)24-11-23-16/h1-9H,10-11H2/b8-3+.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 389.20 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7971731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).