3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid

C18H15NO4 — CID 50877545

IUPAC3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4/c1-11-6-2-3-7-12(11)15(10-16(20)21)19-17(22)13-8-4-5-9-14(13)18(19)23/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyYGXBQOBXYYMKIO-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.81
Rot. Bonds4

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

3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid (PubChem CID 50877545) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid
PubChem CID50877545
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(CC(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO4/c1-11-6-2-3-7-12(11)15(10-16(20)21)19-17(22)13-8-4-5-9-14(13)18(19)23/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyYGXBQOBXYYMKIO-UHFFFAOYSA-N
XLogP2.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.81
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

(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 7332926
2-[2-methyl-1-(2-methylphenyl)propyl]isoindole-1,3-dione
CID 121475898
3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
CID 82133125
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
CID 167634596
CID 167634596
3-amino-4-(2-methylphenyl)pentanoic acid
CID 69407204
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338
2-(1-methylidene-3-oxoisoindol-2-yl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 18135714

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid (CID 50877545) is 3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid is Cc1ccccc1C(CC(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid?
The InChIKey is YGXBQOBXYYMKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-6-2-3-7-12(11)15(10-16(20)21)19-17(22)13-8-4-5-9-14(13)18(19)23/h2-9,15H,10H2,1H3,(H,20,21).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid?
3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.81, 4 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-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 50877545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).