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

C21H19BrN2O4 — CID 58389196

IUPAC3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CBr)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19BrN2O4/c22-10-13-4-6-14(7-5-13)12-28-18-3-1-2-15-16(18)11-24(21(15)27)17-8-9-19(25)23-20(17)26/h1-7,17H,8-12H2,(H,23,25,26)
InChIKeyUKDJFJFNXHFXJD-UHFFFAOYSA-N
MW443.30 g/mol
LogP2.92
Rot. Bonds5

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

3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 58389196) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is 3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID58389196
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CBr)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19BrN2O4/c22-10-13-4-6-14(7-5-13)12-28-18-3-1-2-15-16(18)11-24(21(15)27)17-8-9-19(25)23-20(17)26/h1-7,17H,8-12H2,(H,23,25,26)
InChIKeyUKDJFJFNXHFXJD-UHFFFAOYSA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
3-[7-[[4-[(2,2,3,5,6,6-hexadeuteriomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582970
3-[7-[[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582863
3-[3-oxo-7-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135262450
3-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353405
3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 129236698
3-[7-[(3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354514
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate
CID 144735394
(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334664

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 58389196) is 3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4ccc(CBr)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UKDJFJFNXHFXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c22-10-13-4-6-14(7-5-13)12-28-18-3-1-2-15-16(18)11-24(21(15)27)17-8-9-19(25)23-20(17)26/h1-7,17H,8-12H2,(H,23,25,26).
What are the key properties of 3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 443.30 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 58389196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).