2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

C28H31N3O6 — CID 25269842

About 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione

2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (PubChem CID 25269842) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

Molecular Properties

• Compound Name: 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
• PubChem CID: 25269842
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione
• SMILES: Cc1cc(OCC[C@@H](C)O)cc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[nH]c3=O)cn2)c1C
• InChI: InChI=1S/C28H31N3O6/c1-17-12-23(35-11-10-19(3)32)13-18(2)26(17)24-7-5-6-22(20(24)4)16-36-25-9-8-21(14-29-25)15-31-27(33)30-28(34)37-31/h5-9,12-14,19,32H,10-11,15-16H2,1-4H3,(H,30,33,34)/t19-/m1/s1
• InChIKey: LBYQKPWDRYKVJB-LJQANCHMSA-N
• XLogP: 3.89
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?

The IUPAC name of 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione (CID 25269842) is 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione.

What is the SMILES notation for 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?

The canonical SMILES for 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is Cc1cc(OCC[C@@H](C)O)cc(C)c1-c1cccc(COc2ccc(Cn3oc(=O)[nH]c3=O)cn2)c1C.

What is the InChIKey of 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?

The InChIKey is LBYQKPWDRYKVJB-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-17-12-23(35-11-10-19(3)32)13-18(2)26(17)24-7-5-6-22(20(24)4)16-36-25-9-8-21(14-29-25)15-31-27(33)30-28(34)37-31/h5-9,12-14,19,32H,10-11,15-16H2,1-4H3,(H,30,33,34)/t19-/m1/s1.

What are the key properties of 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione?

2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione has a molecular weight of 505.57 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[3-[4-[(3R)-3-hydroxybutoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methyl]-1,2,4-oxadiazolidine-3,5-dione is sourced from PubChem (CID 25269842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).