3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C36H31Cl2N3O5 — CID 166428399

About 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166428399) has the molecular formula C36H31Cl2N3O5 and a molecular weight of 656.57 g/mol. Its IUPAC name is 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166428399
• Molecular Formula: C36H31Cl2N3O5
• Molecular Weight: 656.57 g/mol
• Exact Mass: 655.16
• IUPAC Name: 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(C#CC4CCN(C(=O)/C=C/c5cc(Cl)ccc5OCc5ccccc5Cl)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C36H31Cl2N3O5/c37-27-11-13-32(46-22-26-4-1-2-7-30(26)38)25(20-27)10-15-34(43)40-18-16-23(17-19-40)8-9-24-5-3-6-28-29(24)21-41(36(28)45)31-12-14-33(42)39-35(31)44/h1-7,10-11,13,15,20,23,31H,12,14,16-19,21-22H2,(H,39,42,44)/b15-10+
• InChIKey: WWOQONCSJDTVAR-XNTDXEJSSA-N
• XLogP: 5.64
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166428399) is 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(C#CC4CCN(C(=O)/C=C/c5cc(Cl)ccc5OCc5ccccc5Cl)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WWOQONCSJDTVAR-XNTDXEJSSA-N. The full InChI is InChI=1S/C36H31Cl2N3O5/c37-27-11-13-32(46-22-26-4-1-2-7-30(26)38)25(20-27)10-15-34(43)40-18-16-23(17-19-40)8-9-24-5-3-6-28-29(24)21-41(36(28)45)31-12-14-33(42)39-35(31)44/h1-7,10-11,13,15,20,23,31H,12,14,16-19,21-22H2,(H,39,42,44)/b15-10+.

What are the key properties of 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 656.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[1-[(E)-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166428399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).