3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid

C19H17NO4 — CID 102533876

IUPAC3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid
SMILESCCc1ccc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO4/c1-2-12-7-9-13(10-8-12)16(11-17(21)22)20-18(23)14-5-3-4-6-15(14)19(20)24/h3-10,16H,2,11H2,1H3,(H,21,22)
InChIKeyMSBOMSNSLQUTQG-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.06
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid

3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid (PubChem CID 102533876) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid
PubChem CID102533876
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid
SMILESCCc1ccc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H17NO4/c1-2-12-7-9-13(10-8-12)16(11-17(21)22)20-18(23)14-5-3-4-6-15(14)19(20)24/h3-10,16H,2,11H2,1H3,(H,21,22)
InChIKeyMSBOMSNSLQUTQG-UHFFFAOYSA-N
XLogP3.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid (CID 102533876) is 3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid is CCc1ccc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid?
The InChIKey is MSBOMSNSLQUTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-12-7-9-13(10-8-12)16(11-17(21)22)20-18(23)14-5-3-4-6-15(14)19(20)24/h3-10,16H,2,11H2,1H3,(H,21,22).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid?
3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-3-(4-ethylphenyl)propanoic acid is sourced from PubChem (CID 102533876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).