3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H49N3O6 — CID 153118434

About 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153118434) has the molecular formula C46H49N3O6 and a molecular weight of 739.91 g/mol. Its IUPAC name is 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153118434
• Molecular Formula: C46H49N3O6
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.36
• IUPAC Name: 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC(CC(=O)CCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C46H49N3O6/c1-2-40(33-6-4-3-5-7-33)44(34-10-15-37(50)16-11-34)35-12-17-39(18-13-35)55-27-26-48-24-22-32(23-25-48)29-38(51)14-8-31-9-19-41-36(28-31)30-49(46(41)54)42-20-21-43(52)47-45(42)53/h3-7,9-13,15-19,28,32,42,50H,2,8,14,20-27,29-30H2,1H3,(H,47,52,53)/b44-40-
• InChIKey: VUJFRNQMNYCBJW-ZJWNILRBSA-N
• XLogP: 7.21
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153118434) is 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC(CC(=O)CCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.

What is the InChIKey of 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VUJFRNQMNYCBJW-ZJWNILRBSA-N. The full InChI is InChI=1S/C46H49N3O6/c1-2-40(33-6-4-3-5-7-33)44(34-10-15-37(50)16-11-34)35-12-17-39(18-13-35)55-27-26-48-24-22-32(23-25-48)29-38(51)14-8-31-9-19-41-36(28-31)30-49(46(41)54)42-20-21-43(52)47-45(42)53/h3-7,9-13,15-19,28,32,42,50H,2,8,14,20-27,29-30H2,1H3,(H,47,52,53)/b44-40-.

What are the key properties of 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 739.91 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[1-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperidin-4-yl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153118434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).