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

C40H37BrN2O5 — CID 23947408

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

(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947408) has the molecular formula C40H37BrN2O5 and a molecular weight of 705.65 g/mol. Its IUPAC name is (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23947408
• Molecular Formula: C40H37BrN2O5
• Molecular Weight: 705.65 g/mol
• Exact Mass: 704.19
• IUPAC Name: (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@]2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H37BrN2O5/c1-46-35-20-10-29(11-21-35)27-42-39(45)40(26-28-8-18-34(41)19-9-28)37(32-14-12-31(13-15-32)30-6-3-2-4-7-30)48-38(43-40)33-16-22-36(23-17-33)47-25-5-24-44/h2-4,6-23,37,44H,5,24-27H2,1H3,(H,42,45)/t37-,40-/m1/s1
• InChIKey: APQSBNYWNWGPNZ-PILPWRDFSA-N
• XLogP: 7.70
• TPSA: 89.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.65
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23947408) is (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is COc1ccc(CNC(=O)[C@]2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(-c3ccccc3)cc2)cc1.

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

The InChIKey is APQSBNYWNWGPNZ-PILPWRDFSA-N. The full InChI is InChI=1S/C40H37BrN2O5/c1-46-35-20-10-29(11-21-35)27-42-39(45)40(26-28-8-18-34(41)19-9-28)37(32-14-12-31(13-15-32)30-6-3-2-4-7-30)48-38(43-40)33-16-22-36(23-17-33)47-25-5-24-44/h2-4,6-23,37,44H,5,24-27H2,1H3,(H,42,45)/t37-,40-/m1/s1.

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

(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 705.65 g/mol, XLogP of 7.70, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).