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

C22H20O5 — CID 55306076

IUPAC[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C22H20O5/c1-14-7-9-16(10-8-14)18(23)11-12-21(25)26-13-19(24)22-15(2)17-5-3-4-6-20(17)27-22/h3-10H,11-13H2,1-2H3
InChIKeyCSPWMWSPFUMSAC-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.44
Rot. Bonds7

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

[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 55306076) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID55306076
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C22H20O5/c1-14-7-9-16(10-8-14)18(23)11-12-21(25)26-13-19(24)22-15(2)17-5-3-4-6-20(17)27-22/h3-10H,11-13H2,1-2H3
InChIKeyCSPWMWSPFUMSAC-UHFFFAOYSA-N
XLogP4.44
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.44
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-bromophenyl)-4-oxobutanoate
CID 55306364
[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
3-methyl-N'-(4-methylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 27608073
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7488852
[2-oxo-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 9111267
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
(3-amino-1-benzofuran-2-yl)-(4-methylphenyl)methanone
CID 619566
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-(1-benzofuran-2-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2346729
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 24653007

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 55306076) is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)c2oc3ccccc3c2C)cc1.
What is the InChIKey of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is CSPWMWSPFUMSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-14-7-9-16(10-8-14)18(23)11-12-21(25)26-13-19(24)22-15(2)17-5-3-4-6-20(17)27-22/h3-10H,11-13H2,1-2H3.
What are the key properties of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 364.40 g/mol, XLogP of 4.44, 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-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 55306076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).