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

C36H35Br2N3O4 — CID 23777264

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

(4S,5S)-5-(2-bromophenyl)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777264) has the molecular formula C36H35Br2N3O4 and a molecular weight of 733.50 g/mol. Its IUPAC name is (4S,5S)-5-(2-bromophenyl)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-bromophenyl)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777264
• Molecular Formula: C36H35Br2N3O4
• Molecular Weight: 733.50 g/mol
• Exact Mass: 731.10
• IUPAC Name: (4S,5S)-5-(2-bromophenyl)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCc1ccc(Br)cc1)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C36H35Br2N3O4/c37-29-17-13-27(14-18-29)21-23-39-41-35(43)36(22-6-10-26-8-2-1-3-9-26)33(31-11-4-5-12-32(31)38)45-34(40-36)28-15-19-30(20-16-28)44-25-7-24-42/h1-6,8-20,33,39,42H,7,21-25H2,(H,41,43)/b10-6+/t33-,36-/m0/s1
• InChIKey: BXRIWZOMWFJQMN-WQNJFPBUSA-N
• XLogP: 7.20
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.50
LogP ≤ 5	7.20
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-(2-bromophenyl)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-bromophenyl)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23777264) is (4S,5S)-5-(2-bromophenyl)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-bromophenyl)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCc1ccc(Br)cc1)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is BXRIWZOMWFJQMN-WQNJFPBUSA-N. The full InChI is InChI=1S/C36H35Br2N3O4/c37-29-17-13-27(14-18-29)21-23-39-41-35(43)36(22-6-10-26-8-2-1-3-9-26)33(31-11-4-5-12-32(31)38)45-34(40-36)28-15-19-30(20-16-28)44-25-7-24-42/h1-6,8-20,33,39,42H,7,21-25H2,(H,41,43)/b10-6+/t33-,36-/m0/s1.

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

(4S,5S)-5-(2-bromophenyl)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 733.50 g/mol, XLogP of 7.20, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-bromophenyl)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).