1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one

C30H35NO5 — CID 162257534

About 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one

1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one (PubChem CID 162257534) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one.

Molecular Properties

• Compound Name: 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one
• PubChem CID: 162257534
• Molecular Formula: C30H35NO5
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.25
• IUPAC Name: 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one
• SMILES: Cc1ccc(C(COC(C)C)CC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c(C)c1
• InChI: InChI=1S/C30H35NO5/c1-17(2)34-16-24(26-9-7-18(3)11-19(26)4)14-25(32)13-22-8-10-27-23(12-22)15-28(35-27)30(33)29-20(5)31-36-21(29)6/h7-12,15,17,24,30,33H,13-14,16H2,1-6H3
• InChIKey: ZYUGQFJQYKMJCM-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one?

The IUPAC name of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one (CID 162257534) is 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one.

What is the SMILES notation for 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one?

The canonical SMILES for 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one is Cc1ccc(C(COC(C)C)CC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c(C)c1.

What is the InChIKey of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one?

The InChIKey is ZYUGQFJQYKMJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-17(2)34-16-24(26-9-7-18(3)11-19(26)4)14-25(32)13-22-8-10-27-23(12-22)15-28(35-27)30(33)29-20(5)31-36-21(29)6/h7-12,15,17,24,30,33H,13-14,16H2,1-6H3.

What are the key properties of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one?

1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one has a molecular weight of 489.61 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-4-(2,4-dimethylphenyl)-5-propan-2-yloxypentan-2-one is sourced from PubChem (CID 162257534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).