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

C31H48N2O3 — CID 59307213

IUPAC1-[2-[2-(4-tert-butylphenyl)-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(C)(C)C)cc2)C1=O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C31H48N2O3/c1-22(20-31(8,9)21-29(2,3)4)18-24-19-26(34)33(27(24)35)15-14-32-16-17-36-28(32)23-10-12-25(13-11-23)30(5,6)7/h10-13,24,28H,1,14-21H2,2-9H3
InChIKeyWTCHXINIABHTRG-UHFFFAOYSA-N
MW496.74 g/mol
LogP6.49
Rot. Bonds9

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

1-[2-[2-(4-tert-butylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione (PubChem CID 59307213) has the molecular formula C31H48N2O3 and a molecular weight of 496.74 g/mol. Its IUPAC name is 1-[2-[2-(4-tert-butylphenyl)-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-tert-butylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione
PubChem CID59307213
Molecular FormulaC31H48N2O3
Molecular Weight496.74 g/mol
Exact Mass496.37
IUPAC Name1-[2-[2-(4-tert-butylphenyl)-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(C)(C)C)cc2)C1=O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C31H48N2O3/c1-22(20-31(8,9)21-29(2,3)4)18-24-19-26(34)33(27(24)35)15-14-32-16-17-36-28(32)23-10-12-25(13-11-23)30(5,6)7/h10-13,24,28H,1,14-21H2,2-9H3
InChIKeyWTCHXINIABHTRG-UHFFFAOYSA-N
XLogP6.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 56.49
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-tert-butylphenyl)-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-tert-butylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione (CID 59307213) is 1-[2-[2-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-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(C)(C)C)cc2)C1=O)CC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-[2-[2-(4-tert-butylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione?
The InChIKey is WTCHXINIABHTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O3/c1-22(20-31(8,9)21-29(2,3)4)18-24-19-26(34)33(27(24)35)15-14-32-16-17-36-28(32)23-10-12-25(13-11-23)30(5,6)7/h10-13,24,28H,1,14-21H2,2-9H3.
What are the key properties of 1-[2-[2-(4-tert-butylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione?
1-[2-[2-(4-tert-butylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione has a molecular weight of 496.74 g/mol, XLogP of 6.49, 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-tert-butylphenyl)-1,3-oxazolidin-3-yl]ethyl]-3-(4,4,6,6-tetramethyl-2-methylideneheptyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 59307213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).