[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone

C30H32N2O2 — CID 93015379

About [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone

[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone (PubChem CID 93015379) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone.

Molecular Properties

• Compound Name: [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
• PubChem CID: 93015379
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
• SMILES: CCCCCc1ccc(C(=O)N2CCC[C@@H]2c2nc3cc(-c4cccc(C)c4)ccc3o2)cc1
• InChI: InChI=1S/C30H32N2O2/c1-3-4-5-9-22-12-14-23(15-13-22)30(33)32-18-7-11-27(32)29-31-26-20-25(16-17-28(26)34-29)24-10-6-8-21(2)19-24/h6,8,10,12-17,19-20,27H,3-5,7,9,11,18H2,1-2H3/t27-/m1/s1
• InChIKey: PXHQBTWENLELJF-HHHXNRCGSA-N
• XLogP: 7.51
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone?

The IUPAC name of [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone (CID 93015379) is [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone.

What is the SMILES notation for [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone?

The canonical SMILES for [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone is CCCCCc1ccc(C(=O)N2CCC[C@@H]2c2nc3cc(-c4cccc(C)c4)ccc3o2)cc1.

What is the InChIKey of [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone?

The InChIKey is PXHQBTWENLELJF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-3-4-5-9-22-12-14-23(15-13-22)30(33)32-18-7-11-27(32)29-31-26-20-25(16-17-28(26)34-29)24-10-6-8-21(2)19-24/h6,8,10,12-17,19-20,27H,3-5,7,9,11,18H2,1-2H3/t27-/m1/s1.

What are the key properties of [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone?

[(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone has a molecular weight of 452.60 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[5-(3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone is sourced from PubChem (CID 93015379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).