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

C31H28N4O4 — CID 67335181

IUPAC3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc(-c2ccccc2)cn1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C31H28N4O4/c1-20-32-26(23-6-3-2-4-7-23)18-34(20)16-21-10-12-22(13-11-21)19-39-28-9-5-8-24-25(28)17-35(31(24)38)27-14-15-29(36)33-30(27)37/h2-13,18,27H,14-17,19H2,1H3,(H,33,36,37)
InChIKeyMHMOWQGDFFJBRE-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.25
Rot. Bonds7

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

3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67335181) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67335181
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nc(-c2ccccc2)cn1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C31H28N4O4/c1-20-32-26(23-6-3-2-4-7-23)18-34(20)16-21-10-12-22(13-11-21)19-39-28-9-5-8-24-25(28)17-35(31(24)38)27-14-15-29(36)33-30(27)37/h2-13,18,27H,14-17,19H2,1H3,(H,33,36,37)
InChIKeyMHMOWQGDFFJBRE-UHFFFAOYSA-N
XLogP4.25
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67335181) is 3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nc(-c2ccccc2)cn1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MHMOWQGDFFJBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-20-32-26(23-6-3-2-4-7-23)18-34(20)16-21-10-12-22(13-11-21)19-39-28-9-5-8-24-25(28)17-35(31(24)38)27-14-15-29(36)33-30(27)37/h2-13,18,27H,14-17,19H2,1H3,(H,33,36,37).
What are the key properties of 3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 520.59 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[(2-methyl-4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67335181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).