diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate

C22H21BrO6 — CID 53495458

IUPACdiethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccccc2C1CC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H21BrO6/c1-3-27-20(25)22(21(26)28-4-2)17(16-10-5-6-11-19(16)29-22)13-18(24)14-8-7-9-15(23)12-14/h5-12,17H,3-4,13H2,1-2H3
InChIKeyXCDIDDLPZSHSPJ-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.06
Rot. Bonds7

About diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate

diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate (PubChem CID 53495458) has the molecular formula C22H21BrO6 and a molecular weight of 461.31 g/mol. Its IUPAC name is diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate
PubChem CID53495458
Molecular FormulaC22H21BrO6
Molecular Weight461.31 g/mol
Exact Mass460.05
IUPAC Namediethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccccc2C1CC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H21BrO6/c1-3-27-20(25)22(21(26)28-4-2)17(16-10-5-6-11-19(16)29-22)13-18(24)14-8-7-9-15(23)12-14/h5-12,17H,3-4,13H2,1-2H3
InChIKeyXCDIDDLPZSHSPJ-UHFFFAOYSA-N
XLogP4.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate
CID 53495592
diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate
CID 53495731
diethyl 6-methoxy-3-(2-oxopropyl)-3H-1-benzofuran-2,2-dicarboxylate
CID 53495456
ethyl 2-[(2S,3S,4R)-4-[2-(3-bromophenyl)-2-oxoethyl]-3-nitro-3,4-dihydro-2H-chromen-2-yl]acetate
CID 71764681
ethyl (2R,3R)-2-(3-bromophenyl)-3-fluoro-4-oxo-2H-chromene-3-carboxylate
CID 25213430
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2404662
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
1-(3-bromophenyl)butan-1-one
CID 18417701
ethyl 5-oxo-6aH-[1]benzofuro[3,2-c]isochromene-11a-carboxylate
CID 10335542
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate (CID 53495458) is diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccccc2C1CC(=O)c1cccc(Br)c1.
What is the InChIKey of diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate?
The InChIKey is XCDIDDLPZSHSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO6/c1-3-27-20(25)22(21(26)28-4-2)17(16-10-5-6-11-19(16)29-22)13-18(24)14-8-7-9-15(23)12-14/h5-12,17H,3-4,13H2,1-2H3.
What are the key properties of diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate?
diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate has a molecular weight of 461.31 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[2-(3-bromophenyl)-2-oxoethyl]-3H-1-benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 53495458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).