(3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone

C26H24N2O4 — CID 93015259

About (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone

(3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 93015259) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 93015259
• Molecular Formula: C26H24N2O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.17
• IUPAC Name: (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: COc1cc(OC)cc(C(=O)N2CCC[C@@H]2c2nc3cc(-c4ccccc4)ccc3o2)c1
• InChI: InChI=1S/C26H24N2O4/c1-30-20-13-19(14-21(16-20)31-2)26(29)28-12-6-9-23(28)25-27-22-15-18(10-11-24(22)32-25)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-16,23H,6,9,12H2,1-2H3/t23-/m1/s1
• InChIKey: IGLQCUHXYBIADP-HSZRJFAPSA-N
• XLogP: 5.49
• TPSA: 64.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone (CID 93015259) is (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCC[C@@H]2c2nc3cc(-c4ccccc4)ccc3o2)c1.

What is the InChIKey of (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is IGLQCUHXYBIADP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-30-20-13-19(14-21(16-20)31-2)26(29)28-12-6-9-23(28)25-27-22-15-18(10-11-24(22)32-25)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-16,23H,6,9,12H2,1-2H3/t23-/m1/s1.

What are the key properties of (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone?

(3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 428.49 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethoxyphenyl)-[(2R)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 93015259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).