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

C24H21NO3 — CID 24757048

IUPAC2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
SMILESCc1ccc(-c2cccc3c2C(=O)N(c2ccc(C(C)C(=O)O)cc2)C3)cc1
InChIInChI=1S/C24H21NO3/c1-15-6-8-18(9-7-15)21-5-3-4-19-14-25(23(26)22(19)21)20-12-10-17(11-13-20)16(2)24(27)28/h3-13,16H,14H2,1-2H3,(H,27,28)
InChIKeyAMBKQGVUJHXBBJ-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.01
Rot. Bonds4

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

2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid (PubChem CID 24757048) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
PubChem CID24757048
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
SMILESCc1ccc(-c2cccc3c2C(=O)N(c2ccc(C(C)C(=O)O)cc2)C3)cc1
InChIInChI=1S/C24H21NO3/c1-15-6-8-18(9-7-15)21-5-3-4-19-14-25(23(26)22(19)21)20-12-10-17(11-13-20)16(2)24(27)28/h3-13,16H,14H2,1-2H3,(H,27,28)
InChIKeyAMBKQGVUJHXBBJ-UHFFFAOYSA-N
XLogP5.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[4-(4-methoxyphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
CID 24757049
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 24757845
2-[4-[7-(1-methyl-2H-pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid
CID 70940915
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 157469854
2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
CID 70940954
N-(benzenesulfonyl)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanamide
CID 24757472
2-[4-(3-oxo-1H-isoindol-2-yl)phenoxy]propanoic acid
CID 71339265
3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 163322451
butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 56652023
nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 56652366
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid (CID 24757048) is 2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid is Cc1ccc(-c2cccc3c2C(=O)N(c2ccc(C(C)C(=O)O)cc2)C3)cc1.
What is the InChIKey of 2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
The InChIKey is AMBKQGVUJHXBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-15-6-8-18(9-7-15)21-5-3-4-19-14-25(23(26)22(19)21)20-12-10-17(11-13-20)16(2)24(27)28/h3-13,16H,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid?
2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid has a molecular weight of 371.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-methylphenyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24757048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).