(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide

C37H38BrN3O4 — CID 23863425

About (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863425) has the molecular formula C37H38BrN3O4 and a molecular weight of 668.63 g/mol. Its IUPAC name is (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863425
• Molecular Formula: C37H38BrN3O4
• Molecular Weight: 668.63 g/mol
• Exact Mass: 667.20
• IUPAC Name: (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCCc1ccccc1)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C37H38BrN3O4/c38-32-20-16-30(17-21-32)34-37(24-7-14-28-10-3-1-4-11-28,36(43)41-39-25-8-15-29-12-5-2-6-13-29)40-35(45-34)31-18-22-33(23-19-31)44-27-9-26-42/h1-7,10-14,16-23,34,39,42H,8-9,15,24-27H2,(H,41,43)/b14-7+/t34-,37-/m0/s1
• InChIKey: YKPPUUFYXBDETN-BRUFEIROSA-N
• XLogP: 6.82
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.63
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23863425) is (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCCc1ccccc1)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

What is the InChIKey of (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is YKPPUUFYXBDETN-BRUFEIROSA-N. The full InChI is InChI=1S/C37H38BrN3O4/c38-32-20-16-30(17-21-32)34-37(24-7-14-28-10-3-1-4-11-28,36(43)41-39-25-8-15-29-12-5-2-6-13-29)40-35(45-34)31-18-22-33(23-19-31)44-27-9-26-42/h1-7,10-14,16-23,34,39,42H,8-9,15,24-27H2,(H,41,43)/b14-7+/t34-,37-/m0/s1.

What are the key properties of (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 668.63 g/mol, XLogP of 6.82, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).