1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione

C43H44FNO7 — CID 59434344

About 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione

1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione (PubChem CID 59434344) has the molecular formula C43H44FNO7 and a molecular weight of 705.82 g/mol. Its IUPAC name is 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione
• PubChem CID: 59434344
• Molecular Formula: C43H44FNO7
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.31
• IUPAC Name: 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione
• SMILES: O=C(/C=C/c1ccc(OCCOc2ccc(OCCCCCCCCCCOc3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C43H44FNO7/c44-35-14-12-34(13-15-35)41(46)26-11-33-9-18-37(19-10-33)51-31-32-52-40-24-22-39(23-25-40)50-30-8-6-4-2-1-3-5-7-29-49-38-20-16-36(17-21-38)45-42(47)27-28-43(45)48/h9-28H,1-8,29-32H2/b26-11+
• InChIKey: GKBHWYIIPJIXCM-KBKYJPHKSA-N
• XLogP: 9.19
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione?

The IUPAC name of 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione (CID 59434344) is 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione is O=C(/C=C/c1ccc(OCCOc2ccc(OCCCCCCCCCCOc3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1)c1ccc(F)cc1.

What is the InChIKey of 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione?

The InChIKey is GKBHWYIIPJIXCM-KBKYJPHKSA-N. The full InChI is InChI=1S/C43H44FNO7/c44-35-14-12-34(13-15-35)41(46)26-11-33-9-18-37(19-10-33)51-31-32-52-40-24-22-39(23-25-40)50-30-8-6-4-2-1-3-5-7-29-49-38-20-16-36(17-21-38)45-42(47)27-28-43(45)48/h9-28H,1-8,29-32H2/b26-11+.

What are the key properties of 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione?

1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 705.82 g/mol, XLogP of 9.19, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[10-[4-[2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenoxy]ethoxy]phenoxy]decoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 59434344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).