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

C40H37BrN4O6 — CID 168871801

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

6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168871801) has the molecular formula C40H37BrN4O6 and a molecular weight of 749.66 g/mol. Its IUPAC name is 6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168871801
• Molecular Formula: C40H37BrN4O6
• Molecular Weight: 749.66 g/mol
• Exact Mass: 748.19
• IUPAC Name: 6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(N2CCN(Cc3cc(Br)c4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C40H37BrN4O6/c1-2-31(25-5-11-29(46)12-6-25)36(27-7-13-30(47)14-8-27)26-3-9-28(10-4-26)44-19-17-43(18-20-44)23-24-21-32-37(33(41)22-24)40(51)45(39(32)50)34-15-16-35(48)42-38(34)49/h3-14,21-22,34,46-47H,2,15-20,23H2,1H3,(H,42,48,49)
• InChIKey: CYNRDFSOTCGZHW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 130.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.66
LogP ≤ 5	5.95
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168871801) is 6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCC(=C(c1ccc(O)cc1)c1ccc(N2CCN(Cc3cc(Br)c4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccc(O)cc1.

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

The InChIKey is CYNRDFSOTCGZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37BrN4O6/c1-2-31(25-5-11-29(46)12-6-25)36(27-7-13-30(47)14-8-27)26-3-9-28(10-4-26)44-19-17-43(18-20-44)23-24-21-32-37(33(41)22-24)40(51)45(39(32)50)34-15-16-35(48)42-38(34)49/h3-14,21-22,34,46-47H,2,15-20,23H2,1H3,(H,42,48,49).

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

6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 749.66 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperazin-1-yl]methyl]-4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168871801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).