3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole

C28H37N3O4 — CID 68631072

About 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole

3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole (PubChem CID 68631072) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole
• PubChem CID: 68631072
• Molecular Formula: C28H37N3O4
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole
• SMILES: CCc1cc(-c2noc(-c3cc(C)cc(C(CC)CC)n3)n2)cc(C)c1OCC1COC(C)(C)O1
• InChI: InChI=1S/C28H37N3O4/c1-8-19(9-2)23-11-17(4)12-24(29-23)27-30-26(31-35-27)21-13-18(5)25(20(10-3)14-21)32-15-22-16-33-28(6,7)34-22/h11-14,19,22H,8-10,15-16H2,1-7H3
• InChIKey: NWNPBNIBBNZVBT-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 79.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole?

The IUPAC name of 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole (CID 68631072) is 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole is CCc1cc(-c2noc(-c3cc(C)cc(C(CC)CC)n3)n2)cc(C)c1OCC1COC(C)(C)O1.

What is the InChIKey of 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole?

The InChIKey is NWNPBNIBBNZVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-8-19(9-2)23-11-17(4)12-24(29-23)27-30-26(31-35-27)21-13-18(5)25(20(10-3)14-21)32-15-22-16-33-28(6,7)34-22/h11-14,19,22H,8-10,15-16H2,1-7H3.

What are the key properties of 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole?

3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 479.62 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 68631072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).