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

C32H36BrN3O5 — CID 23947203

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

(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947203) has the molecular formula C32H36BrN3O5 and a molecular weight of 622.56 g/mol. Its IUPAC name is (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947203
• Molecular Formula: C32H36BrN3O5
• Molecular Weight: 622.56 g/mol
• Exact Mass: 621.18
• IUPAC Name: (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COCCCNNC(=O)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C32H36BrN3O5/c1-39-22-6-20-34-36-31(38)32(19-5-10-24-8-3-2-4-9-24)29(25-11-15-27(33)16-12-25)41-30(35-32)26-13-17-28(18-14-26)40-23-7-21-37/h2-5,8-18,29,34,37H,6-7,19-23H2,1H3,(H,36,38)/b10-5+/t29-,32-/m0/s1
• InChIKey: RVVGNUFVARGDCT-YSDRCBMYSA-N
• XLogP: 5.23
• TPSA: 101.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23947203) is (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is COCCCNNC(=O)[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]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is RVVGNUFVARGDCT-YSDRCBMYSA-N. The full InChI is InChI=1S/C32H36BrN3O5/c1-39-22-6-20-34-36-31(38)32(19-5-10-24-8-3-2-4-9-24)29(25-11-15-27(33)16-12-25)41-30(35-32)26-13-17-28(18-14-26)40-23-7-21-37/h2-5,8-18,29,34,37H,6-7,19-23H2,1H3,(H,36,38)/b10-5+/t29-,32-/m0/s1.

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

(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 622.56 g/mol, XLogP of 5.23, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-methoxypropyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).