5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H37ClN4O6 — CID 168872055

About 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168872055) has the molecular formula C40H37ClN4O6 and a molecular weight of 705.21 g/mol. Its IUPAC name is 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168872055
• Molecular Formula: C40H37ClN4O6
• Molecular Weight: 705.21 g/mol
• Exact Mass: 704.24
• IUPAC Name: 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(CN4CCN(c5ccc(C(=C(CCCl)c6ccc(O)cc6)c6ccc(O)cc6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H37ClN4O6/c41-18-17-32(26-4-10-30(46)11-5-26)37(28-6-12-31(47)13-7-28)27-2-8-29(9-3-27)44-21-19-43(20-22-44)24-25-1-14-33-34(23-25)40(51)45(39(33)50)35-15-16-36(48)42-38(35)49/h1-14,23,35,46-47H,15-22,24H2,(H,42,48,49)
• InChIKey: HMIDBKKPJBHZGF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 130.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.21
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168872055) is 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CCN(c5ccc(C(=C(CCCl)c6ccc(O)cc6)c6ccc(O)cc6)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is HMIDBKKPJBHZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN4O6/c41-18-17-32(26-4-10-30(46)11-5-26)37(28-6-12-31(47)13-7-28)27-2-8-29(9-3-27)44-21-19-43(20-22-44)24-25-1-14-33-34(23-25)40(51)45(39(33)50)35-15-16-36(48)42-38(35)49/h1-14,23,35,46-47H,15-22,24H2,(H,42,48,49).

What are the key properties of 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 705.21 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168872055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).