3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H46N4O6 — CID 146566255

IUPAC3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCN(CCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
InChIInChI=1S/C43H46N4O6/c1-2-37(30-6-4-3-5-7-30)41(31-8-12-34(48)13-9-31)32-10-14-35(15-11-32)52-26-24-45-20-22-46(23-21-45)25-27-53-36-16-17-38-33(28-36)29-47(43(38)51)39-18-19-40(49)44-42(39)50/h3-17,28,39,48H,2,18-27,29H2,1H3,(H,44,49,50)
InChIKeyWJBRPLBHNRXBQV-UHFFFAOYSA-N
MW714.86 g/mol
LogP5.60
Rot. Bonds13

About 3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146566255) has the molecular formula C43H46N4O6 and a molecular weight of 714.86 g/mol. Its IUPAC name is 3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146566255
Molecular FormulaC43H46N4O6
Molecular Weight714.86 g/mol
Exact Mass714.34
IUPAC Name3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCN(CCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1
InChIInChI=1S/C43H46N4O6/c1-2-37(30-6-4-3-5-7-30)41(31-8-12-34(48)13-9-31)32-10-14-35(15-11-32)52-26-24-45-20-22-46(23-21-45)25-27-53-36-16-17-38-33(28-36)29-47(43(38)51)39-18-19-40(49)44-42(39)50/h3-17,28,39,48H,2,18-27,29H2,1H3,(H,44,49,50)
InChIKeyWJBRPLBHNRXBQV-UHFFFAOYSA-N
XLogP5.60
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146566255) is 3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN2CCN(CCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1)c1ccccc1.
What is the InChIKey of 3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WJBRPLBHNRXBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O6/c1-2-37(30-6-4-3-5-7-30)41(31-8-12-34(48)13-9-31)32-10-14-35(15-11-32)52-26-24-45-20-22-46(23-21-45)25-27-53-36-16-17-38-33(28-36)29-47(43(38)51)39-18-19-40(49)44-42(39)50/h3-17,28,39,48H,2,18-27,29H2,1H3,(H,44,49,50).
What are the key properties of 3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 714.86 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[4-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146566255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).