2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C45H45F3N4O8 — CID 146566875

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H44N4O6.C2HF3O2/c1-2-35(29-8-4-3-5-9-29)40(30-10-15-33(48)16-11-30)31-12-17-34(18-13-31)53-27-7-6-22-45-23-25-46(26-24-45)32-14-19-36-37(28-32)43(52)47(42(36)51)38-20-21-39(49)44-41(38)50;3-2(4,5)1(6)7/h3-5,8-19,28,38,48H,2,6-7,20-27H2,1H3,(H,44,49,50);(H,6,7)
InChIKeyLVHHHETUFAEEEE-UHFFFAOYSA-N
MW826.87 g/mol
LogP6.78
Rot. Bonds12

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 146566875) has the molecular formula C45H45F3N4O8 and a molecular weight of 826.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
PubChem CID146566875
Molecular FormulaC45H45F3N4O8
Molecular Weight826.87 g/mol
Exact Mass826.32
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C43H44N4O6.C2HF3O2/c1-2-35(29-8-4-3-5-9-29)40(30-10-15-33(48)16-11-30)31-12-17-34(18-13-31)53-27-7-6-22-45-23-25-46(26-24-45)32-14-19-36-37(28-32)43(52)47(42(36)51)38-20-21-39(49)44-41(38)50;3-2(4,5)1(6)7/h3-5,8-19,28,38,48H,2,6-7,20-27H2,1H3,(H,44,49,50);(H,6,7)
InChIKeyLVHHHETUFAEEEE-UHFFFAOYSA-N
XLogP6.78
TPSA156.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.87
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 146566875) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid is CCC(=C(c1ccc(O)cc1)c1ccc(OCCCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is LVHHHETUFAEEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N4O6.C2HF3O2/c1-2-35(29-8-4-3-5-9-29)40(30-10-15-33(48)16-11-30)31-12-17-34(18-13-31)53-27-7-6-22-45-23-25-46(26-24-45)32-14-19-36-37(28-32)43(52)47(42(36)51)38-20-21-39(49)44-41(38)50;3-2(4,5)1(6)7/h3-5,8-19,28,38,48H,2,6-7,20-27H2,1H3,(H,44,49,50);(H,6,7).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 826.87 g/mol, XLogP of 6.78, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]butyl]piperazin-1-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146566875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).