3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid

C21H15NO4 — CID 10831354

IUPAC3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid
SMILESO=C(O)C(CN1C(=O)c2ccccc2C1=O)c1cccc2ccccc12
InChIInChI=1S/C21H15NO4/c23-19-16-9-3-4-10-17(16)20(24)22(19)12-18(21(25)26)15-11-5-7-13-6-1-2-8-14(13)15/h1-11,18H,12H2,(H,25,26)
InChIKeyJWMLKRMLMDGOJY-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.30
Rot. Bonds4

About 3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid

3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid (PubChem CID 10831354) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid
PubChem CID10831354
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid
SMILESO=C(O)C(CN1C(=O)c2ccccc2C1=O)c1cccc2ccccc12
InChIInChI=1S/C21H15NO4/c23-19-16-9-3-4-10-17(16)20(24)22(19)12-18(21(25)26)15-11-5-7-13-6-1-2-8-14(13)15/h1-11,18H,12H2,(H,25,26)
InChIKeyJWMLKRMLMDGOJY-UHFFFAOYSA-N
XLogP3.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.30
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

3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoyl chloride
CID 10737457
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
CID 102005725
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
3-methoxy-2-naphthalen-1-ylpropanoic acid
CID 84752957
2-(1,3-dioxoisoindol-2-yl)-N-(2-hydroxy-2-naphthalen-1-ylethyl)acetamide
CID 90497331
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
CID 66166093
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
tert-butyl-[2-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylethyl]carbamic acid
CID 67065470
2-formamido-2-naphthalen-1-ylacetic acid
CID 63689501
(2S)-3-(4-chlorophenyl)-2-naphthalen-1-ylpropanoic acid
CID 94734384
2-naphthalen-1-yldodecanoic acid
CID 23333439
(3-carboxy-3-naphthalen-1-ylpropyl)-dimethylazanium chloride
CID 22888

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid (CID 10831354) is 3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid is O=C(O)C(CN1C(=O)c2ccccc2C1=O)c1cccc2ccccc12.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid?
The InChIKey is JWMLKRMLMDGOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c23-19-16-9-3-4-10-17(16)20(24)22(19)12-18(21(25)26)15-11-5-7-13-6-1-2-8-14(13)15/h1-11,18H,12H2,(H,25,26).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid?
3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid has a molecular weight of 345.35 g/mol, XLogP of 3.30, 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)-2-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 10831354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).