2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione

C40H35N5O7 — CID 135173586

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione (PubChem CID 135173586) has the molecular formula C40H35N5O7 and a molecular weight of 697.75 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione
• PubChem CID: 135173586
• Molecular Formula: C40H35N5O7
• Molecular Weight: 697.75 g/mol
• Exact Mass: 697.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione
• SMILES: C=C/C=C(\C=C/C)c1nn(-c2ccc(OCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1-c1ccc2c(c1)CC/C2=N\O
• InChI: InChI=1S/C40H35N5O7/c1-3-5-24(6-4-2)37-33(26-7-14-30-25(21-26)8-16-34(30)43-50)23-44(42-37)27-9-11-28(12-10-27)51-19-20-52-29-13-15-31-32(22-29)40(49)45(39(31)48)35-17-18-36(46)41-38(35)47/h3-7,9-15,21-23,35,50H,1,8,16-20H2,2H3,(H,41,46,47)/b6-4-,24-5+,43-34+
• InChIKey: IYYRYHFRHCQOCW-SQXKWEGGSA-N
• XLogP: 5.67
• TPSA: 152.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.75
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione (CID 135173586) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione is C=C/C=C(\C=C/C)c1nn(-c2ccc(OCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1-c1ccc2c(c1)CC/C2=N\O.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione?

The InChIKey is IYYRYHFRHCQOCW-SQXKWEGGSA-N. The full InChI is InChI=1S/C40H35N5O7/c1-3-5-24(6-4-2)37-33(26-7-14-30-25(21-26)8-16-34(30)43-50)23-44(42-37)27-9-11-28(12-10-27)51-19-20-52-29-13-15-31-32(22-29)40(49)45(39(31)48)35-17-18-36(46)41-38(35)47/h3-7,9-15,21-23,35,50H,1,8,16-20H2,2H3,(H,41,46,47)/b6-4-,24-5+,43-34+.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 697.75 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]pyrazol-1-yl]phenoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 135173586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).