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

C18H15NO4 — CID 18790661

IUPAC3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c20-16(21)9-8-12-4-3-5-13(10-12)11-19-17(22)14-6-1-2-7-15(14)18(19)23/h1-7,10H,8-9,11H2,(H,20,21)
InChIKeyXJTRWRIBRRQAEM-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.50
Rot. Bonds5

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

3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid (PubChem CID 18790661) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid
PubChem CID18790661
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c20-16(21)9-8-12-4-3-5-13(10-12)11-19-17(22)14-6-1-2-7-15(14)18(19)23/h1-7,10H,8-9,11H2,(H,20,21)
InChIKeyXJTRWRIBRRQAEM-UHFFFAOYSA-N
XLogP2.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.50
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

methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
2-[[3-[2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]isoindole-1,3-dione
CID 167064144
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetamide
CID 71935665
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-phenylphenyl)benzamide
CID 51548115
2-[[3-(4-fluorophenyl)phenyl]methyl]isoindole-1,3-dione
CID 174552693
2-[[3-bromo-4-(3-oxobutyl)phenyl]methyl]isoindole-1,3-dione
CID 58092112
2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959284

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid (CID 18790661) is 3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is XJTRWRIBRRQAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-16(21)9-8-12-4-3-5-13(10-12)11-19-17(22)14-6-1-2-7-15(14)18(19)23/h1-7,10H,8-9,11H2,(H,20,21).
What are the key properties of 3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid?
3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 18790661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).