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

C31H33BrN2O4 — CID 23748401

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

(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-propan-2-yl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748401) has the molecular formula C31H33BrN2O4 and a molecular weight of 577.52 g/mol. Its IUPAC name is (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-propan-2-yl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-propan-2-yl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23748401
• Molecular Formula: C31H33BrN2O4
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.16
• IUPAC Name: (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-propan-2-yl-5H-1,3-oxazole-4-carboxamide
• SMILES: CC(C)NC(=O)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C31H33BrN2O4/c1-22(2)33-30(36)31(19-6-10-23-8-4-3-5-9-23)28(24-11-15-26(32)16-12-24)38-29(34-31)25-13-17-27(18-14-25)37-21-7-20-35/h3-6,8-18,22,28,35H,7,19-21H2,1-2H3,(H,33,36)/b10-6+/t28-,31-/m1/s1
• InChIKey: NGBZBUVJSPIWLC-NNOVNTLCSA-N
• XLogP: 6.10
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	6.10
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]-4-[(E)-3-phenylprop-2-enyl]-N-propan-2-yl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-propan-2-yl-5H-1,3-oxazole-4-carboxamide (CID 23748401) is (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-propan-2-yl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-propan-2-yl-5H-1,3-oxazole-4-carboxamide is CC(C)NC(=O)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is NGBZBUVJSPIWLC-NNOVNTLCSA-N. The full InChI is InChI=1S/C31H33BrN2O4/c1-22(2)33-30(36)31(19-6-10-23-8-4-3-5-9-23)28(24-11-15-26(32)16-12-24)38-29(34-31)25-13-17-27(18-14-25)37-21-7-20-35/h3-6,8-18,22,28,35H,7,19-21H2,1-2H3,(H,33,36)/b10-6+/t28-,31-/m1/s1.

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

(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N-propan-2-yl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 577.52 g/mol, XLogP of 6.10, 11 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]-4-[(E)-3-phenylprop-2-enyl]-N-propan-2-yl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).