1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione

C28H42N2O3 — CID 59307217

IUPAC1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione
SMILESC=C(CC1CC(=O)N(CCN2CCOC2c2ccc(C)cc2)C1=O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C28H42N2O3/c1-20-8-10-22(11-9-20)26-29(14-15-33-26)12-13-30-24(31)17-23(25(30)32)16-21(2)18-28(6,7)19-27(3,4)5/h8-11,23,26H,2,12-19H2,1,3-7H3
InChIKeyWNISNUUMLZDSGK-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.50
Rot. Bonds9

About 1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione

1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione (PubChem CID 59307217) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione
PubChem CID59307217
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione
SMILESC=C(CC1CC(=O)N(CCN2CCOC2c2ccc(C)cc2)C1=O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C28H42N2O3/c1-20-8-10-22(11-9-20)26-29(14-15-33-26)12-13-30-24(31)17-23(25(30)32)16-21(2)18-28(6,7)19-27(3,4)5/h8-11,23,26H,2,12-19H2,1,3-7H3
InChIKeyWNISNUUMLZDSGK-UHFFFAOYSA-N
XLogP5.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione (CID 59307217) is 1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione is C=C(CC1CC(=O)N(CCN2CCOC2c2ccc(C)cc2)C1=O)CC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione?
The InChIKey is WNISNUUMLZDSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-20-8-10-22(11-9-20)26-29(14-15-33-26)12-13-30-24(31)17-23(25(30)32)16-21(2)18-28(6,7)19-27(3,4)5/h8-11,23,26H,2,12-19H2,1,3-7H3.
What are the key properties of 1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione?
1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione has a molecular weight of 454.66 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 59307217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).