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

C36H35BrN2O4 — CID 23976045

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

(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23976045) has the molecular formula C36H35BrN2O4 and a molecular weight of 639.59 g/mol. Its IUPAC name is (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23976045
• Molecular Formula: C36H35BrN2O4
• Molecular Weight: 639.59 g/mol
• Exact Mass: 638.18
• IUPAC Name: (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: Cc1cccc(CNC(=O)[C@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)c1
• InChI: InChI=1S/C36H35BrN2O4/c1-26-8-5-11-28(24-26)25-38-35(41)36(21-6-12-27-9-3-2-4-10-27)33(29-13-17-31(37)18-14-29)43-34(39-36)30-15-19-32(20-16-30)42-23-7-22-40/h2-6,8-20,24,33,40H,7,21-23,25H2,1H3,(H,38,41)/b12-6+/t33-,36-/m1/s1
• InChIKey: AUBMNQMYJKRPMI-DQOXGXRGSA-N
• XLogP: 7.20
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.59
LogP ≤ 5	7.20
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-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide (CID 23976045) is (4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-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-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is Cc1cccc(CNC(=O)[C@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@@H]2c2ccc(Br)cc2)c1.

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

The InChIKey is AUBMNQMYJKRPMI-DQOXGXRGSA-N. The full InChI is InChI=1S/C36H35BrN2O4/c1-26-8-5-11-28(24-26)25-38-35(41)36(21-6-12-27-9-3-2-4-10-27)33(29-13-17-31(37)18-14-29)43-34(39-36)30-15-19-32(20-16-30)42-23-7-22-40/h2-6,8-20,24,33,40H,7,21-23,25H2,1H3,(H,38,41)/b12-6+/t33-,36-/m1/s1.

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

(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 639.59 g/mol, XLogP of 7.20, 12 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-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23976045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).