diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate

C22H20BrClO6 — CID 53495731

IUPACdiethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrClO6/c1-3-28-20(26)22(21(27)29-4-2)17(16-11-15(24)9-10-19(16)30-22)12-18(25)13-5-7-14(23)8-6-13/h5-11,17H,3-4,12H2,1-2H3
InChIKeyCEPAZTRONAADNE-UHFFFAOYSA-N
MW495.75 g/mol
LogP4.72
Rot. Bonds7

About diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate

diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate (PubChem CID 53495731) has the molecular formula C22H20BrClO6 and a molecular weight of 495.75 g/mol. Its IUPAC name is diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate
PubChem CID53495731
Molecular FormulaC22H20BrClO6
Molecular Weight495.75 g/mol
Exact Mass494.01
IUPAC Namediethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrClO6/c1-3-28-20(26)22(21(27)29-4-2)17(16-11-15(24)9-10-19(16)30-22)12-18(25)13-5-7-14(23)8-6-13/h5-11,17H,3-4,12H2,1-2H3
InChIKeyCEPAZTRONAADNE-UHFFFAOYSA-N
XLogP4.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.75
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate (CID 53495731) is diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate?
The InChIKey is CEPAZTRONAADNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClO6/c1-3-28-20(26)22(21(27)29-4-2)17(16-11-15(24)9-10-19(16)30-22)12-18(25)13-5-7-14(23)8-6-13/h5-11,17H,3-4,12H2,1-2H3.
What are the key properties of diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate?
diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate has a molecular weight of 495.75 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[2-(4-bromophenyl)-2-oxoethyl]-5-chloro-3H-1-benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 53495731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).