[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C17H15BrO6 — CID 7627667

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)/C=C/c2ccc(Br)o2)c1
InChIInChI=1S/C17H15BrO6/c1-21-12-3-6-15(22-2)13(9-12)14(19)10-23-17(20)8-5-11-4-7-16(18)24-11/h3-9H,10H2,1-2H3/b8-5+
InChIKeyILXKBDNJRVBOIU-VMPITWQZSA-N
MW395.21 g/mol
LogP3.50
Rot. Bonds7

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7627667) has the molecular formula C17H15BrO6 and a molecular weight of 395.21 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7627667
Molecular FormulaC17H15BrO6
Molecular Weight395.21 g/mol
Exact Mass394.01
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)/C=C/c2ccc(Br)o2)c1
InChIInChI=1S/C17H15BrO6/c1-21-12-3-6-15(22-2)13(9-12)14(19)10-23-17(20)8-5-11-4-7-16(18)24-11/h3-9H,10H2,1-2H3/b8-5+
InChIKeyILXKBDNJRVBOIU-VMPITWQZSA-N
XLogP3.50
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769
(2-methoxy-5-methylphenyl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7604103
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3977727
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8696965
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627814
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30784737
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4692333
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4008524
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5033292
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852134
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5031044

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7627667) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is COc1ccc(OC)c(C(=O)COC(=O)/C=C/c2ccc(Br)o2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is ILXKBDNJRVBOIU-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15BrO6/c1-21-12-3-6-15(22-2)13(9-12)14(19)10-23-17(20)8-5-11-4-7-16(18)24-11/h3-9H,10H2,1-2H3/b8-5+.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 395.21 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7627667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).