3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C43H48N2O7 — CID 154948342

About 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 154948342) has the molecular formula C43H48N2O7 and a molecular weight of 704.86 g/mol. Its IUPAC name is 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 154948342
• Molecular Formula: C43H48N2O7
• Molecular Weight: 704.86 g/mol
• Exact Mass: 704.35
• IUPAC Name: 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCOCCCOCCCOc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3)cc1)c1ccccc1
• InChI: InChI=1S/C43H48N2O7/c1-2-39(31-8-4-3-5-9-31)42(32-10-15-36(46)16-11-32)33-12-17-37(18-13-33)52-27-26-50-23-6-22-49-24-7-25-51-38-19-14-34-29-45(30-35(34)28-38)40-20-21-41(47)44-43(40)48/h3-5,8-19,28,40,46H,2,6-7,20-27,29-30H2,1H3,(H,44,47,48)
• InChIKey: IKGUPJYNZICPQQ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.86
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 154948342) is 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCOCCCOCCCOc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3)cc1)c1ccccc1.

What is the InChIKey of 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IKGUPJYNZICPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2O7/c1-2-39(31-8-4-3-5-9-31)42(32-10-15-36(46)16-11-32)33-12-17-37(18-13-33)52-27-26-50-23-6-22-49-24-7-25-51-38-19-14-34-29-45(30-35(34)28-38)40-20-21-41(47)44-43(40)48/h3-5,8-19,28,40,46H,2,6-7,20-27,29-30H2,1H3,(H,44,47,48).

What are the key properties of 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 704.86 g/mol, XLogP of 7.15, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethoxy]propoxy]propoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154948342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).