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

C26H25BrN2O4 — CID 23778210

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

(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23778210) has the molecular formula C26H25BrN2O4 and a molecular weight of 509.40 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23778210
• Molecular Formula: C26H25BrN2O4
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.10
• IUPAC Name: (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: NC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C26H25BrN2O4/c27-21-11-7-19(8-12-21)23-26(25(28)31,17-18-5-2-1-3-6-18)29-24(33-23)20-9-13-22(14-10-20)32-16-4-15-30/h1-3,5-14,23,30H,4,15-17H2,(H2,28,31)/t23-,26-/m1/s1
• InChIKey: WYGBJLWGXNKXLM-ZEQKJWHPSA-N
• XLogP: 4.20
• TPSA: 94.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	4.20
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-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23778210) is (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

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

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

The InChIKey is WYGBJLWGXNKXLM-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H25BrN2O4/c27-21-11-7-19(8-12-21)23-26(25(28)31,17-18-5-2-1-3-6-18)29-24(33-23)20-9-13-22(14-10-20)32-16-4-15-30/h1-3,5-14,23,30H,4,15-17H2,(H2,28,31)/t23-,26-/m1/s1.

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

(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 509.40 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23778210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).