2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid

C21H21NO4 — CID 67900422

IUPAC2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)O
InChIInChI=1S/C21H21NO4/c1-3-21(4-2,20(25)26)13-14-9-11-15(12-10-14)22-18(23)16-7-5-6-8-17(16)19(22)24/h5-12H,3-4,13H2,1-2H3,(H,25,26)
InChIKeyHQKSBEGEVYRCFV-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.92
Rot. Bonds6

About 2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid

2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid (PubChem CID 67900422) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid
PubChem CID67900422
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)O
InChIInChI=1S/C21H21NO4/c1-3-21(4-2,20(25)26)13-14-9-11-15(12-10-14)22-18(23)16-7-5-6-8-17(16)19(22)24/h5-12H,3-4,13H2,1-2H3,(H,25,26)
InChIKeyHQKSBEGEVYRCFV-UHFFFAOYSA-N
XLogP3.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.92
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-[4-(ethylaminomethyl)phenyl]isoindole-1,3-dione
CID 106913246
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea
CID 66491140
(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
CID 92953781
5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid
CID 56676513
[4-(1,3-dioxoisoindol-2-yl)phenyl]methylphosphonic acid
CID 19018245
4-(1,3-dioxoisoindol-2-yl)-N-ethylbenzamide
CID 17234242
butan-2-yl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]acetate
CID 54518585
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid (CID 67900422) is 2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid?
The InChIKey is HQKSBEGEVYRCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-21(4-2,20(25)26)13-14-9-11-15(12-10-14)22-18(23)16-7-5-6-8-17(16)19(22)24/h5-12H,3-4,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid?
2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 67900422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).