2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione

C25H29NO3 — CID 1239413

IUPAC2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione
SMILESCC[C@@]1(C)C[C@@](CCN2C(=O)c3ccccc3C2=O)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C25H29NO3/c1-4-24(3)17-25(14-16-29-24,19-11-9-18(2)10-12-19)13-15-26-22(27)20-7-5-6-8-21(20)23(26)28/h5-12H,4,13-17H2,1-3H3/t24-,25-/m0/s1
InChIKeyCCJRNGSGDXZYOG-DQEYMECFSA-N
MW391.51 g/mol
LogP4.90
Rot. Bonds5

About 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione

2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione (PubChem CID 1239413) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione
PubChem CID1239413
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione
SMILESCC[C@@]1(C)C[C@@](CCN2C(=O)c3ccccc3C2=O)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C25H29NO3/c1-4-24(3)17-25(14-16-29-24,19-11-9-18(2)10-12-19)13-15-26-22(27)20-7-5-6-8-21(20)23(26)28/h5-12H,4,13-17H2,1-3H3/t24-,25-/m0/s1
InChIKeyCCJRNGSGDXZYOG-DQEYMECFSA-N
XLogP4.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione (CID 1239413) is 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione is CC[C@@]1(C)C[C@@](CCN2C(=O)c3ccccc3C2=O)(c2ccc(C)cc2)CCO1.
What is the InChIKey of 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione?
The InChIKey is CCJRNGSGDXZYOG-DQEYMECFSA-N. The full InChI is InChI=1S/C25H29NO3/c1-4-24(3)17-25(14-16-29-24,19-11-9-18(2)10-12-19)13-15-26-22(27)20-7-5-6-8-21(20)23(26)28/h5-12H,4,13-17H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione?
2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione has a molecular weight of 391.51 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,4S)-2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 1239413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).