[(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

C32H33BrN2O5 — CID 23891419

About [(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

[(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 23891419) has the molecular formula C32H33BrN2O5 and a molecular weight of 605.53 g/mol. Its IUPAC name is [(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
• PubChem CID: 23891419
• Molecular Formula: C32H33BrN2O5
• Molecular Weight: 605.53 g/mol
• Exact Mass: 604.16
• IUPAC Name: [(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
• SMILES: O=C(N1CCOCC1)[C@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C32H33BrN2O5/c33-27-13-9-25(10-14-27)29-32(31(37)35-18-22-38-23-19-35,17-4-8-24-6-2-1-3-7-24)34-30(40-29)26-11-15-28(16-12-26)39-21-5-20-36/h1-4,6-16,29,36H,5,17-23H2/b8-4+/t29-,32-/m1/s1
• InChIKey: BKDIOVBYVQNLRJ-CYARUJEKSA-N
• XLogP: 5.43
• TPSA: 80.59 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	605.53
LogP ≤ 5	5.43
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 [(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (CID 23891419) is [(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)[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]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The InChIKey is BKDIOVBYVQNLRJ-CYARUJEKSA-N. The full InChI is InChI=1S/C32H33BrN2O5/c33-27-13-9-25(10-14-27)29-32(31(37)35-18-22-38-23-19-35,17-4-8-24-6-2-1-3-7-24)34-30(40-29)26-11-15-28(16-12-26)39-21-5-20-36/h1-4,6-16,29,36H,5,17-23H2/b8-4+/t29-,32-/m1/s1.

What are the key properties of [(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

[(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 605.53 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23891419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).