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

C33H46N2O3 — CID 134544746

IUPAC3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione
SMILESC=C(CC1CC(=O)N(CCN2CCOC2c2ccc3ccccc3c2)C1=O)CC(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C33H46N2O3/c1-23(22-32(5,6)33(7,8)31(2,3)4)19-27-21-28(36)35(29(27)37)16-15-34-17-18-38-30(34)26-14-13-24-11-9-10-12-25(24)20-26/h9-14,20,27,30H,1,15-19,21-22H2,2-8H3
InChIKeyIUORZRZFXZUWCB-UHFFFAOYSA-N
MW518.74 g/mol
LogP6.98
Rot. Bonds9

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

3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione (PubChem CID 134544746) has the molecular formula C33H46N2O3 and a molecular weight of 518.74 g/mol. Its IUPAC name is 3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione
PubChem CID134544746
Molecular FormulaC33H46N2O3
Molecular Weight518.74 g/mol
Exact Mass518.35
IUPAC Name3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione
SMILESC=C(CC1CC(=O)N(CCN2CCOC2c2ccc3ccccc3c2)C1=O)CC(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C33H46N2O3/c1-23(22-32(5,6)33(7,8)31(2,3)4)19-27-21-28(36)35(29(27)37)16-15-34-17-18-38-30(34)26-14-13-24-11-9-10-12-25(24)20-26/h9-14,20,27,30H,1,15-19,21-22H2,2-8H3
InChIKeyIUORZRZFXZUWCB-UHFFFAOYSA-N
XLogP6.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 56.98
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 3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione (CID 134544746) is 3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione is C=C(CC1CC(=O)N(CCN2CCOC2c2ccc3ccccc3c2)C1=O)CC(C)(C)C(C)(C)C(C)(C)C.
What is the InChIKey of 3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is IUORZRZFXZUWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O3/c1-23(22-32(5,6)33(7,8)31(2,3)4)19-27-21-28(36)35(29(27)37)16-15-34-17-18-38-30(34)26-14-13-24-11-9-10-12-25(24)20-26/h9-14,20,27,30H,1,15-19,21-22H2,2-8H3.
What are the key properties of 3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione?
3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 518.74 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5,6,6-hexamethyl-2-methylideneheptyl)-1-[2-(2-naphthalen-2-yl-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134544746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).