3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H18N2O4 — CID 167940424

IUPAC3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cccc3-c3ccc(CO)cc3)C2=O)C(=O)N1
InChIInChI=1S/C20H18N2O4/c23-11-12-4-6-13(7-5-12)14-2-1-3-15-16(14)10-22(20(15)26)17-8-9-18(24)21-19(17)25/h1-7,17,23H,8-11H2,(H,21,24,25)
InChIKeyTXCCAKGUVGDKTF-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.61
Rot. Bonds3

About 3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167940424) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167940424
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cccc3-c3ccc(CO)cc3)C2=O)C(=O)N1
InChIInChI=1S/C20H18N2O4/c23-11-12-4-6-13(7-5-12)14-2-1-3-15-16(14)10-22(20(15)26)17-8-9-18(24)21-19(17)25/h1-7,17,23H,8-11H2,(H,21,24,25)
InChIKeyTXCCAKGUVGDKTF-UHFFFAOYSA-N
XLogP1.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418922
3-[7-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416351
3-[7-[4-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416348
3-[3-oxo-7-[4-(2-oxopiperidin-1-yl)phenyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166423062
3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 141341745
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N-(2-ethoxyethyl)benzamide
CID 166423082
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167940424) is 3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cccc3-c3ccc(CO)cc3)C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is TXCCAKGUVGDKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-11-12-4-6-13(7-5-12)14-2-1-3-15-16(14)10-22(20(15)26)17-8-9-18(24)21-19(17)25/h1-7,17,23H,8-11H2,(H,21,24,25).
What are the key properties of 3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 350.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167940424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).