2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid

C18H15NO4 — CID 58721880

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c1-18(2,17(22)23)11-6-5-7-12(10-11)19-15(20)13-8-3-4-9-14(13)16(19)21/h3-10H,1-2H3,(H,22,23)
InChIKeyIOIJYFMNPRKDKG-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.85
Rot. Bonds3

About 2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid

2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid (PubChem CID 58721880) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid
PubChem CID58721880
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c1-18(2,17(22)23)11-6-5-7-12(10-11)19-15(20)13-8-3-4-9-14(13)16(19)21/h3-10H,1-2H3,(H,22,23)
InChIKeyIOIJYFMNPRKDKG-UHFFFAOYSA-N
XLogP2.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 59792087
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 960947
(2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenylpropanoic acid
CID 102370956
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
3-methylidene-2-[3-(trifluoromethyl)phenyl]isoindol-1-one
CID 14662954
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
methylarsonic acid;2-phenylisoindole-1,3-dione
CID 162087395
2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
CID 157087503
(4Z)-4-(dimethylaminomethylidene)-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione
CID 2329226
[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 68786038
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid (CID 58721880) is 2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is IOIJYFMNPRKDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-18(2,17(22)23)11-6-5-7-12(10-11)19-15(20)13-8-3-4-9-14(13)16(19)21/h3-10H,1-2H3,(H,22,23).
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid?
2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 58721880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).