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

C19H19NO3 — CID 2766036

IUPAC3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESCCc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C19H19NO3/c1-2-13-7-9-14(10-8-13)17(11-18(21)22)20-12-15-5-3-4-6-16(15)19(20)23/h3-10,17H,2,11-12H2,1H3,(H,21,22)
InChIKeyYBABIICYXRRHAQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.42
Rot. Bonds5

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

3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 2766036) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID2766036
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESCCc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C19H19NO3/c1-2-13-7-9-14(10-8-13)17(11-18(21)22)20-12-15-5-3-4-6-16(15)19(20)23/h3-10,17H,2,11-12H2,1H3,(H,21,22)
InChIKeyYBABIICYXRRHAQ-UHFFFAOYSA-N
XLogP3.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 2766036) is 3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is CCc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is YBABIICYXRRHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-13-7-9-14(10-8-13)17(11-18(21)22)20-12-15-5-3-4-6-16(15)19(20)23/h3-10,17H,2,11-12H2,1H3,(H,21,22).
What are the key properties of 3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 2766036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).