3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione

C49H58N2O6 — CID 14148381

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione
SMILESCC(C)(C)c1cc(C2CC(=O)N(c3ccc(Cc4ccc(N5C(=O)CC(c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)C5=O)cc4)cc3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C49H58N2O6/c1-46(2,3)36-22-30(23-37(42(36)54)47(4,5)6)34-26-40(52)50(44(34)56)32-17-13-28(14-18-32)21-29-15-19-33(20-16-29)51-41(53)27-35(45(51)57)31-24-38(48(7,8)9)43(55)39(25-31)49(10,11)12/h13-20,22-25,34-35,54-55H,21,26-27H2,1-12H3
InChIKeyPGMLETLOAOYKGE-UHFFFAOYSA-N
MW771.01 g/mol
LogP9.97
Rot. Bonds6

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 14148381) has the molecular formula C49H58N2O6 and a molecular weight of 771.01 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione
PubChem CID14148381
Molecular FormulaC49H58N2O6
Molecular Weight771.01 g/mol
Exact Mass770.43
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione
SMILESCC(C)(C)c1cc(C2CC(=O)N(c3ccc(Cc4ccc(N5C(=O)CC(c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)C5=O)cc4)cc3)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C49H58N2O6/c1-46(2,3)36-22-30(23-37(42(36)54)47(4,5)6)34-26-40(52)50(44(34)56)32-17-13-28(14-18-32)21-29-15-19-33(20-16-29)51-41(53)27-35(45(51)57)31-24-38(48(7,8)9)43(55)39(25-31)49(10,11)12/h13-20,22-25,34-35,54-55H,21,26-27H2,1-12H3
InChIKeyPGMLETLOAOYKGE-UHFFFAOYSA-N
XLogP9.97
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione (CID 14148381) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione is CC(C)(C)c1cc(C2CC(=O)N(c3ccc(Cc4ccc(N5C(=O)CC(c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)C5=O)cc4)cc3)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is PGMLETLOAOYKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N2O6/c1-46(2,3)36-22-30(23-37(42(36)54)47(4,5)6)34-26-40(52)50(44(34)56)32-17-13-28(14-18-32)21-29-15-19-33(20-16-29)51-41(53)27-35(45(51)57)31-24-38(48(7,8)9)43(55)39(25-31)49(10,11)12/h13-20,22-25,34-35,54-55H,21,26-27H2,1-12H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 771.01 g/mol, XLogP of 9.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-[[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,5-dioxopyrrolidin-1-yl]phenyl]methyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 14148381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).