[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate

C21H17BrO5 — CID 55306364

IUPAC[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCc1c(C(=O)COC(=O)CCC(=O)c2ccc(Br)cc2)oc2ccccc12
InChIInChI=1S/C21H17BrO5/c1-13-16-4-2-3-5-19(16)27-21(13)18(24)12-26-20(25)11-10-17(23)14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3
InChIKeyBJNWHFPFAGRARW-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.89
Rot. Bonds7

About [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate

[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 55306364) has the molecular formula C21H17BrO5 and a molecular weight of 429.27 g/mol. Its IUPAC name is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID55306364
Molecular FormulaC21H17BrO5
Molecular Weight429.27 g/mol
Exact Mass428.03
IUPAC Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESCc1c(C(=O)COC(=O)CCC(=O)c2ccc(Br)cc2)oc2ccccc12
InChIInChI=1S/C21H17BrO5/c1-13-16-4-2-3-5-19(16)27-21(13)18(24)12-26-20(25)11-10-17(23)14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3
InChIKeyBJNWHFPFAGRARW-UHFFFAOYSA-N
XLogP4.89
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306076
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 31228854
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 2468453
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7488852
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 27236835
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790856
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
methyl 4-(3-amino-1-benzofuran-2-yl)-4-oxobutanoate
CID 649591
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985442
(2-bromophenyl)methyl 3-methyl-1-benzofuran-2-carboxylate
CID 7239384

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate (CID 55306364) is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate is Cc1c(C(=O)COC(=O)CCC(=O)c2ccc(Br)cc2)oc2ccccc12.
What is the InChIKey of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is BJNWHFPFAGRARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO5/c1-13-16-4-2-3-5-19(16)27-21(13)18(24)12-26-20(25)11-10-17(23)14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3.
What are the key properties of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 429.27 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 55306364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).