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

C25H23NO3 — CID 70940954

IUPAC2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
SMILESCCc1ccc(-c2cc(N3Cc4ccccc4C3=O)ccc2C(C)C(=O)O)cc1
InChIInChI=1S/C25H23NO3/c1-3-17-8-10-18(11-9-17)23-14-20(12-13-21(23)16(2)25(28)29)26-15-19-6-4-5-7-22(19)24(26)27/h4-14,16H,3,15H2,1-2H3,(H,28,29)
InChIKeyHSTSYAIHBITSSM-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.26
Rot. Bonds5

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

2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid (PubChem CID 70940954) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
PubChem CID70940954
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
SMILESCCc1ccc(-c2cc(N3Cc4ccccc4C3=O)ccc2C(C)C(=O)O)cc1
InChIInChI=1S/C25H23NO3/c1-3-17-8-10-18(11-9-17)23-14-20(12-13-21(23)16(2)25(28)29)26-15-19-6-4-5-7-22(19)24(26)27/h4-14,16H,3,15H2,1-2H3,(H,28,29)
InChIKeyHSTSYAIHBITSSM-UHFFFAOYSA-N
XLogP5.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid (CID 70940954) is 2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid is CCc1ccc(-c2cc(N3Cc4ccccc4C3=O)ccc2C(C)C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The InChIKey is HSTSYAIHBITSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-3-17-8-10-18(11-9-17)23-14-20(12-13-21(23)16(2)25(28)29)26-15-19-6-4-5-7-22(19)24(26)27/h4-14,16H,3,15H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid has a molecular weight of 385.46 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)-4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 70940954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).