2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

C43H36N4O10 — CID 122415237

IUPAC2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCC1CC(=O)N(CN2C(=O)c3ccc(Oc4cccc(C(C)(C)c5cccc(Oc6ccc7c(c6)C(=O)N(CN6C(=O)CC(C)C6=O)C7=O)c5)c4)cc3C2=O)C1=O
InChIInChI=1S/C43H36N4O10/c1-23-15-35(48)44(37(23)50)21-46-39(52)31-13-11-29(19-33(31)41(46)54)56-27-9-5-7-25(17-27)43(3,4)26-8-6-10-28(18-26)57-30-12-14-32-34(20-30)42(55)47(40(32)53)22-45-36(49)16-24(2)38(45)51/h5-14,17-20,23-24H,15-16,21-22H2,1-4H3
InChIKeyXTHHEMFFQAYWQD-UHFFFAOYSA-N
MW768.78 g/mol
LogP5.49
Rot. Bonds10

About 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 122415237) has the molecular formula C43H36N4O10 and a molecular weight of 768.78 g/mol. Its IUPAC name is 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
PubChem CID122415237
Molecular FormulaC43H36N4O10
Molecular Weight768.78 g/mol
Exact Mass768.24
IUPAC Name2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCC1CC(=O)N(CN2C(=O)c3ccc(Oc4cccc(C(C)(C)c5cccc(Oc6ccc7c(c6)C(=O)N(CN6C(=O)CC(C)C6=O)C7=O)c5)c4)cc3C2=O)C1=O
InChIInChI=1S/C43H36N4O10/c1-23-15-35(48)44(37(23)50)21-46-39(52)31-13-11-29(19-33(31)41(46)54)56-27-9-5-7-25(17-27)43(3,4)26-8-6-10-28(18-26)57-30-12-14-32-34(20-30)42(55)47(40(32)53)22-45-36(49)16-24(2)38(45)51/h5-14,17-20,23-24H,15-16,21-22H2,1-4H3
InChIKeyXTHHEMFFQAYWQD-UHFFFAOYSA-N
XLogP5.49
TPSA167.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.78
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (CID 122415237) is 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is CC1CC(=O)N(CN2C(=O)c3ccc(Oc4cccc(C(C)(C)c5cccc(Oc6ccc7c(c6)C(=O)N(CN6C(=O)CC(C)C6=O)C7=O)c5)c4)cc3C2=O)C1=O.
What is the InChIKey of 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The InChIKey is XTHHEMFFQAYWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N4O10/c1-23-15-35(48)44(37(23)50)21-46-39(52)31-13-11-29(19-33(31)41(46)54)56-27-9-5-7-25(17-27)43(3,4)26-8-6-10-28(18-26)57-30-12-14-32-34(20-30)42(55)47(40(32)53)22-45-36(49)16-24(2)38(45)51/h5-14,17-20,23-24H,15-16,21-22H2,1-4H3.
What are the key properties of 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 768.78 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-5-[3-[2-[3-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 122415237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).