2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid

C38H30O4 — CID 68980048

IUPAC2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cc(-c2c(Cc3ccccc3)oc3ccccc23)ccc1-c1ccccc1
InChIInChI=1S/C38H30O4/c39-34(25-30(38(40)41)22-26-12-4-1-5-13-26)33-24-29(20-21-31(33)28-16-8-3-9-17-28)37-32-18-10-11-19-35(32)42-36(37)23-27-14-6-2-7-15-27/h1-21,24,30H,22-23,25H2,(H,40,41)
InChIKeyLMVLJHKTPGEEMH-UHFFFAOYSA-N
MW550.65 g/mol
LogP8.87
Rot. Bonds10

About 2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid

2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid (PubChem CID 68980048) has the molecular formula C38H30O4 and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid
PubChem CID68980048
Molecular FormulaC38H30O4
Molecular Weight550.65 g/mol
Exact Mass550.21
IUPAC Name2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid
SMILESO=C(CC(Cc1ccccc1)C(=O)O)c1cc(-c2c(Cc3ccccc3)oc3ccccc23)ccc1-c1ccccc1
InChIInChI=1S/C38H30O4/c39-34(25-30(38(40)41)22-26-12-4-1-5-13-26)33-24-29(20-21-31(33)28-16-8-3-9-17-28)37-32-18-10-11-19-35(32)42-36(37)23-27-14-6-2-7-15-27/h1-21,24,30H,22-23,25H2,(H,40,41)
InChIKeyLMVLJHKTPGEEMH-UHFFFAOYSA-N
XLogP8.87
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
CID 11215828
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
CID 22462609
(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
CID 68980842
2-benzyl-3-(4-chlorophenyl)-1-benzofuran
CID 154708435
methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
CID 10770956
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
CID 22462600
(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid
CID 91581862
methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate
CID 10600136
(2S)-4-(2-benzofuran-1-yl)-2-benzyl-4-oxobutanoic acid
CID 70357439
methyl (2R)-3-[[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]methylsulfanyl]-2-(3-phenylpropanoylamino)propanoate
CID 11239125
1-(2-benzyl-1-benzofuran-3-yl)ethanone
CID 13024727
(4-dibenzofuran-3-yl-3,5-diphenylphenyl)boronic acid
CID 177108214

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid (CID 68980048) is 2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid is O=C(CC(Cc1ccccc1)C(=O)O)c1cc(-c2c(Cc3ccccc3)oc3ccccc23)ccc1-c1ccccc1.
What is the InChIKey of 2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid?
The InChIKey is LMVLJHKTPGEEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O4/c39-34(25-30(38(40)41)22-26-12-4-1-5-13-26)33-24-29(20-21-31(33)28-16-8-3-9-17-28)37-32-18-10-11-19-35(32)42-36(37)23-27-14-6-2-7-15-27/h1-21,24,30H,22-23,25H2,(H,40,41).
What are the key properties of 2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid?
2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid has a molecular weight of 550.65 g/mol, XLogP of 8.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid is sourced from PubChem (CID 68980048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).