3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H50ClN5O7 — CID 152659593

About 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 152659593) has the molecular formula C46H50ClN5O7 and a molecular weight of 820.39 g/mol. Its IUPAC name is 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 152659593
• Molecular Formula: C46H50ClN5O7
• Molecular Weight: 820.39 g/mol
• Exact Mass: 819.34
• IUPAC Name: 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(NCCOCCC(=O)N4CCN(CCOc5ccc(C(=C(CCCl)c6ccccc6)c6ccc(O)cc6)cc5)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H50ClN5O7/c47-21-19-37(32-5-2-1-3-6-32)44(33-9-13-35(53)14-10-33)34-11-15-36(16-12-34)59-30-27-50-23-25-51(26-24-50)43(55)20-28-58-29-22-48-40-8-4-7-38-39(40)31-52(46(38)57)41-17-18-42(54)49-45(41)56/h1-16,41,48,53H,17-31H2,(H,49,54,56)
• InChIKey: ZJGRJMTVXFLHRV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.39
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 152659593) is 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCCOCCC(=O)N4CCN(CCOc5ccc(C(=C(CCCl)c6ccccc6)c6ccc(O)cc6)cc5)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZJGRJMTVXFLHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClN5O7/c47-21-19-37(32-5-2-1-3-6-32)44(33-9-13-35(53)14-10-33)34-11-15-36(16-12-34)59-30-27-50-23-25-51(26-24-50)43(55)20-28-58-29-22-48-40-8-4-7-38-39(40)31-52(46(38)57)41-17-18-42(54)49-45(41)56/h1-16,41,48,53H,17-31H2,(H,49,54,56).

What are the key properties of 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 820.39 g/mol, XLogP of 5.78, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[3-[4-[2-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 152659593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).