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

C33H30BrNO5 — CID 23920263

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

methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate (PubChem CID 23920263) has the molecular formula C33H30BrNO5 and a molecular weight of 600.51 g/mol. Its IUPAC name is methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
• PubChem CID: 23920263
• Molecular Formula: C33H30BrNO5
• Molecular Weight: 600.51 g/mol
• Exact Mass: 599.13
• IUPAC Name: methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)[C@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H30BrNO5/c1-38-32(37)33(22-23-8-16-28(34)17-9-23)30(26-12-10-25(11-13-26)24-6-3-2-4-7-24)40-31(35-33)27-14-18-29(19-15-27)39-21-5-20-36/h2-4,6-19,30,36H,5,20-22H2,1H3/t30-,33-/m1/s1
• InChIKey: JQEAYVSYRZJKLB-LXANVCGNSA-N
• XLogP: 6.55
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
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 methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate (CID 23920263) is methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate.

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

The canonical SMILES for methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is JQEAYVSYRZJKLB-LXANVCGNSA-N. The full InChI is InChI=1S/C33H30BrNO5/c1-38-32(37)33(22-23-8-16-28(34)17-9-23)30(26-12-10-25(11-13-26)24-6-3-2-4-7-24)40-31(35-33)27-14-18-29(19-15-27)39-21-5-20-36/h2-4,6-19,30,36H,5,20-22H2,1H3/t30-,33-/m1/s1.

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

methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate has a molecular weight of 600.51 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 23920263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).