2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid

C27H21NO4 — CID 67992517

IUPAC2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(N2Cc3c(/C=C/c4ccc5c(CC(=O)O)coc5c4)cccc3C2=O)cc1
InChIInChI=1S/C27H21NO4/c1-17-5-10-21(11-6-17)28-15-24-19(3-2-4-23(24)27(28)31)9-7-18-8-12-22-20(14-26(29)30)16-32-25(22)13-18/h2-13,16H,14-15H2,1H3,(H,29,30)/b9-7+
InChIKeyZOLLTPYFOHAKJH-VQHVLOKHSA-N
MW423.47 g/mol
LogP5.70
Rot. Bonds5

About 2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid

2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid (PubChem CID 67992517) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid
PubChem CID67992517
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(N2Cc3c(/C=C/c4ccc5c(CC(=O)O)coc5c4)cccc3C2=O)cc1
InChIInChI=1S/C27H21NO4/c1-17-5-10-21(11-6-17)28-15-24-19(3-2-4-23(24)27(28)31)9-7-18-8-12-22-20(14-26(29)30)16-32-25(22)13-18/h2-13,16H,14-15H2,1H3,(H,29,30)/b9-7+
InChIKeyZOLLTPYFOHAKJH-VQHVLOKHSA-N
XLogP5.70
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid (CID 67992517) is 2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid is Cc1ccc(N2Cc3c(/C=C/c4ccc5c(CC(=O)O)coc5c4)cccc3C2=O)cc1.
What is the InChIKey of 2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid?
The InChIKey is ZOLLTPYFOHAKJH-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H21NO4/c1-17-5-10-21(11-6-17)28-15-24-19(3-2-4-23(24)27(28)31)9-7-18-8-12-22-20(14-26(29)30)16-32-25(22)13-18/h2-13,16H,14-15H2,1H3,(H,29,30)/b9-7+.
What are the key properties of 2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid?
2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid has a molecular weight of 423.47 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-[2-(4-methylphenyl)-1-oxo-3H-isoindol-4-yl]ethenyl]-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67992517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).