4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid

C41H31NO6 — CID 11215828

IUPAC4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
SMILESO=C(CC(CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIInChI=1S/C41H31NO6/c43-35(25-31(41(46)47)22-23-42-39(44)32-10-4-5-11-33(32)40(42)45)29-18-14-27(15-19-29)28-16-20-30(21-17-28)38-34-12-6-7-13-36(34)48-37(38)24-26-8-2-1-3-9-26/h1-21,31H,22-25H2,(H,46,47)
InChIKeyQNYLAIBEHNOPPA-UHFFFAOYSA-N
MW633.70 g/mol
LogP8.32
Rot. Bonds11

About 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid

4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid (PubChem CID 11215828) has the molecular formula C41H31NO6 and a molecular weight of 633.70 g/mol. Its IUPAC name is 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
PubChem CID11215828
Molecular FormulaC41H31NO6
Molecular Weight633.70 g/mol
Exact Mass633.22
IUPAC Name4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
SMILESO=C(CC(CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIInChI=1S/C41H31NO6/c43-35(25-31(41(46)47)22-23-42-39(44)32-10-4-5-11-33(32)40(42)45)29-18-14-27(15-19-29)28-16-20-30(21-17-28)38-34-12-6-7-13-36(34)48-37(38)24-26-8-2-1-3-9-26/h1-21,31H,22-25H2,(H,46,47)
InChIKeyQNYLAIBEHNOPPA-UHFFFAOYSA-N
XLogP8.32
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.70
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-3-yl)butanoic acid
CID 70105500
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid
CID 68980048
5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid
CID 18318983
4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
CID 67604226
2-benzyl-3-(4-chlorophenyl)-1-benzofuran
CID 154708435
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
CID 22462609
methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate
CID 10600136
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
CID 22462600
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
CID 68980842
2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 130715179

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid (CID 11215828) is 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid is O=C(CC(CCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1.
What is the InChIKey of 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
The InChIKey is QNYLAIBEHNOPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31NO6/c43-35(25-31(41(46)47)22-23-42-39(44)32-10-4-5-11-33(32)40(42)45)29-18-14-27(15-19-29)28-16-20-30(21-17-28)38-34-12-6-7-13-36(34)48-37(38)24-26-8-2-1-3-9-26/h1-21,31H,22-25H2,(H,46,47).
What are the key properties of 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid?
4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid has a molecular weight of 633.70 g/mol, XLogP of 8.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid is sourced from PubChem (CID 11215828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).