2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid

C24H21NO4 — CID 24757049

IUPAC2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
SMILESCOc1ccc(-c2cccc3c2C(=O)N(c2ccc(C(C)C(=O)O)cc2)C3)cc1
InChIInChI=1S/C24H21NO4/c1-15(24(27)28)16-6-10-19(11-7-16)25-14-18-4-3-5-21(22(18)23(25)26)17-8-12-20(29-2)13-9-17/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyQWIQBZKGDOOFOT-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.71
Rot. Bonds5

About 2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid

2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid (PubChem CID 24757049) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
PubChem CID24757049
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
SMILESCOc1ccc(-c2cccc3c2C(=O)N(c2ccc(C(C)C(=O)O)cc2)C3)cc1
InChIInChI=1S/C24H21NO4/c1-15(24(27)28)16-6-10-19(11-7-16)25-14-18-4-3-5-21(22(18)23(25)26)17-8-12-20(29-2)13-9-17/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeyQWIQBZKGDOOFOT-UHFFFAOYSA-N
XLogP4.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid (CID 24757049) is 2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid is COc1ccc(-c2cccc3c2C(=O)N(c2ccc(C(C)C(=O)O)cc2)C3)cc1.
What is the InChIKey of 2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
The InChIKey is QWIQBZKGDOOFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-15(24(27)28)16-6-10-19(11-7-16)25-14-18-4-3-5-21(22(18)23(25)26)17-8-12-20(29-2)13-9-17/h3-13,15H,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24757049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).