1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one

C24H25BrN2O3 — CID 60618845

About 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one

1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one (PubChem CID 60618845) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
• PubChem CID: 60618845
• Molecular Formula: C24H25BrN2O3
• Molecular Weight: 469.38 g/mol
• Exact Mass: 468.10
• IUPAC Name: 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
• SMILES: COc1ccc(Br)cc1C1CCCN1C(=O)CCc1ncc(-c2ccc(C)cc2)o1
• InChI: InChI=1S/C24H25BrN2O3/c1-16-5-7-17(8-6-16)22-15-26-23(30-22)11-12-24(28)27-13-3-4-20(27)19-14-18(25)9-10-21(19)29-2/h5-10,14-15,20H,3-4,11-13H2,1-2H3
• InChIKey: MIZPUGZZWIJCKK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.38
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?

The IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one (CID 60618845) is 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one.

What is the SMILES notation for 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?

The canonical SMILES for 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one is COc1ccc(Br)cc1C1CCCN1C(=O)CCc1ncc(-c2ccc(C)cc2)o1.

What is the InChIKey of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?

The InChIKey is MIZPUGZZWIJCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c1-16-5-7-17(8-6-16)22-15-26-23(30-22)11-12-24(28)27-13-3-4-20(27)19-14-18(25)9-10-21(19)29-2/h5-10,14-15,20H,3-4,11-13H2,1-2H3.

What are the key properties of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one?

1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one has a molecular weight of 469.38 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one is sourced from PubChem (CID 60618845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).