(4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide

C40H37BrN2O4 — CID 23919473

About (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23919473) has the molecular formula C40H37BrN2O4 and a molecular weight of 689.65 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23919473
• Molecular Formula: C40H37BrN2O4
• Molecular Weight: 689.65 g/mol
• Exact Mass: 688.19
• IUPAC Name: (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCCc1ccc(Br)cc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H37BrN2O4/c41-35-20-12-29(13-21-35)24-25-42-39(45)40(28-30-8-3-1-4-9-30)37(33-16-14-32(15-17-33)31-10-5-2-6-11-31)47-38(43-40)34-18-22-36(23-19-34)46-27-7-26-44/h1-6,8-23,37,44H,7,24-28H2,(H,42,45)/t37-,40-/m1/s1
• InChIKey: QBDFMOIBVULVLM-PILPWRDFSA-N
• XLogP: 7.74
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.65
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23919473) is (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is O=C(NCCc1ccc(Br)cc1)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The InChIKey is QBDFMOIBVULVLM-PILPWRDFSA-N. The full InChI is InChI=1S/C40H37BrN2O4/c41-35-20-12-29(13-21-35)24-25-42-39(45)40(28-30-8-3-1-4-9-30)37(33-16-14-32(15-17-33)31-10-5-2-6-11-31)47-38(43-40)34-18-22-36(23-19-34)46-27-7-26-44/h1-6,8-23,37,44H,7,24-28H2,(H,42,45)/t37-,40-/m1/s1.

What are the key properties of (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 689.65 g/mol, XLogP of 7.74, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23919473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).