3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H38ClFN4O4 — CID 168870820

About 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168870820) has the molecular formula C40H38ClFN4O4 and a molecular weight of 693.22 g/mol. Its IUPAC name is 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 168870820
• Molecular Formula: C40H38ClFN4O4
• Molecular Weight: 693.22 g/mol
• Exact Mass: 692.26
• IUPAC Name: 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(ccc(CN4CCN(c5ccc(C(=C(CCCl)c6ccccc6)c6ccc(O)cc6)cc5)CC4)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C40H38ClFN4O4/c41-19-18-32(26-4-2-1-3-5-26)37(28-8-13-31(47)14-9-28)27-6-11-30(12-7-27)45-22-20-44(21-23-45)24-29-10-15-33-34(38(29)42)25-46(40(33)50)35-16-17-36(48)43-39(35)49/h1-15,35,47H,16-25H2,(H,43,48,49)
• InChIKey: JULILVIXCWNWIH-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.22
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168870820) is 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(CN4CCN(c5ccc(C(=C(CCCl)c6ccccc6)c6ccc(O)cc6)cc5)CC4)c3F)C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JULILVIXCWNWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClFN4O4/c41-19-18-32(26-4-2-1-3-5-26)37(28-8-13-31(47)14-9-28)27-6-11-30(12-7-27)45-22-20-44(21-23-45)24-29-10-15-33-34(38(29)42)25-46(40(33)50)35-16-17-36(48)43-39(35)49/h1-15,35,47H,16-25H2,(H,43,48,49).

What are the key properties of 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 693.22 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperazin-1-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168870820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).