(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

C37H37BrN2O4 — CID 23947973

About (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide

(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947973) has the molecular formula C37H37BrN2O4 and a molecular weight of 653.62 g/mol. Its IUPAC name is (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23947973
• Molecular Formula: C37H37BrN2O4
• Molecular Weight: 653.62 g/mol
• Exact Mass: 652.19
• IUPAC Name: (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: Cc1ccc(CCNC(=O)[C@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C37H37BrN2O4/c1-27-10-12-29(13-11-27)22-24-39-36(42)37(23-5-9-28-7-3-2-4-8-28)34(30-14-18-32(38)19-15-30)44-35(40-37)31-16-20-33(21-17-31)43-26-6-25-41/h2-5,7-21,34,41H,6,22-26H2,1H3,(H,39,42)/b9-5+/t34-,37-/m1/s1
• InChIKey: FGAYSHBUTKJXNA-LLBKUWQOSA-N
• XLogP: 7.24
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.62
LogP ≤ 5	7.24
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)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23947973) is (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is Cc1ccc(CCNC(=O)[C@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)cc1.

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

The InChIKey is FGAYSHBUTKJXNA-LLBKUWQOSA-N. The full InChI is InChI=1S/C37H37BrN2O4/c1-27-10-12-29(13-11-27)22-24-39-36(42)37(23-5-9-28-7-3-2-4-8-28)34(30-14-18-32(38)19-15-30)44-35(40-37)31-16-20-33(21-17-31)43-26-6-25-41/h2-5,7-21,34,41H,6,22-26H2,1H3,(H,39,42)/b9-5+/t34-,37-/m1/s1.

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

(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 653.62 g/mol, XLogP of 7.24, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).