(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid

C27H26BrNO6 — CID 23778364

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

(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid (PubChem CID 23778364) has the molecular formula C27H26BrNO6 and a molecular weight of 540.41 g/mol. Its IUPAC name is (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid
• PubChem CID: 23778364
• Molecular Formula: C27H26BrNO6
• Molecular Weight: 540.41 g/mol
• Exact Mass: 539.09
• IUPAC Name: (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid
• SMILES: COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccc(Br)cc2)C(=O)O)c1
• InChI: InChI=1S/C27H26BrNO6/c1-33-23-5-2-4-20(16-23)24-27(26(31)32,17-18-6-10-21(28)11-7-18)29-25(35-24)19-8-12-22(13-9-19)34-15-3-14-30/h2,4-13,16,24,30H,3,14-15,17H2,1H3,(H,31,32)/t24-,27-/m1/s1
• InChIKey: IMKBAXWMWVCDNB-SHQCIBLASA-N
• XLogP: 4.80
• TPSA: 97.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	4.80
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]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid?

The IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid (CID 23778364) is (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid.

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

The canonical SMILES for (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid is COc1cccc([C@H]2OC(c3ccc(OCCCO)cc3)=N[C@@]2(Cc2ccc(Br)cc2)C(=O)O)c1.

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

The InChIKey is IMKBAXWMWVCDNB-SHQCIBLASA-N. The full InChI is InChI=1S/C27H26BrNO6/c1-33-23-5-2-4-20(16-23)24-27(26(31)32,17-18-6-10-21(28)11-7-18)29-25(35-24)19-8-12-22(13-9-19)34-15-3-14-30/h2,4-13,16,24,30H,3,14-15,17H2,1H3,(H,31,32)/t24-,27-/m1/s1.

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

(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid has a molecular weight of 540.41 g/mol, XLogP of 4.80, 10 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]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 23778364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).