2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione

C44H46N4O5 — CID 163779018

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione (PubChem CID 163779018) has the molecular formula C44H46N4O5 and a molecular weight of 710.88 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione
• PubChem CID: 163779018
• Molecular Formula: C44H46N4O5
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione
• SMILES: CC/C(=C(/C1=CCC(=C2CCN(CCCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)c1ccc(O)cc1)c1ccccc1
• InChI: InChI=1S/C44H46N4O5/c1-2-36(31-8-4-3-5-9-31)41(33-14-17-35(49)18-15-33)32-12-10-29(11-13-32)30-22-26-47(27-23-30)25-7-6-24-45-34-16-19-37-38(28-34)44(53)48(43(37)52)39-20-21-40(50)46-42(39)51/h3-5,8-10,12-19,28,39,45,49H,2,6-7,11,20-27H2,1H3,(H,46,50,51)/b41-36+
• InChIKey: MMZKPHLXICKDHI-JWBCNFBXSA-N
• XLogP: 7.29
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione (CID 163779018) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione is CC/C(=C(/C1=CCC(=C2CCN(CCCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C=C1)c1ccc(O)cc1)c1ccccc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione?

The InChIKey is MMZKPHLXICKDHI-JWBCNFBXSA-N. The full InChI is InChI=1S/C44H46N4O5/c1-2-36(31-8-4-3-5-9-31)41(33-14-17-35(49)18-15-33)32-12-10-29(11-13-32)30-22-26-47(27-23-30)25-7-6-24-45-34-16-19-37-38(28-34)44(53)48(43(37)52)39-20-21-40(50)46-42(39)51/h3-5,8-10,12-19,28,39,45,49H,2,6-7,11,20-27H2,1H3,(H,46,50,51)/b41-36+.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione has a molecular weight of 710.88 g/mol, XLogP of 7.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]cyclohexa-2,4-dien-1-ylidene]piperidin-1-yl]butylamino]isoindole-1,3-dione is sourced from PubChem (CID 163779018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).