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

C35H33BrFN3O4 — CID 23975722

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

(4S,5S)-5-(2-bromophenyl)-N'-[(4-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975722) has the molecular formula C35H33BrFN3O4 and a molecular weight of 658.57 g/mol. Its IUPAC name is (4S,5S)-5-(2-bromophenyl)-N'-[(4-fluorophenyl)methyl]-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'-[(4-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975722
• Molecular Formula: C35H33BrFN3O4
• Molecular Weight: 658.57 g/mol
• Exact Mass: 657.16
• IUPAC Name: (4S,5S)-5-(2-bromophenyl)-N'-[(4-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1ccc(F)cc1)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C35H33BrFN3O4/c36-31-12-5-4-11-30(31)32-35(21-6-10-25-8-2-1-3-9-25,34(42)40-38-24-26-13-17-28(37)18-14-26)39-33(44-32)27-15-19-29(20-16-27)43-23-7-22-41/h1-6,8-20,32,38,41H,7,21-24H2,(H,40,42)/b10-6+/t32-,35-/m0/s1
• InChIKey: JHBKZQXGRXNJJM-WHDKXWNRSA-N
• XLogP: 6.53
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.57
LogP ≤ 5	6.53
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'-[(4-fluorophenyl)methyl]-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'-[(4-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23975722) is (4S,5S)-5-(2-bromophenyl)-N'-[(4-fluorophenyl)methyl]-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'-[(4-fluorophenyl)methyl]-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'-[(4-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1ccc(F)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'-[(4-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is JHBKZQXGRXNJJM-WHDKXWNRSA-N. The full InChI is InChI=1S/C35H33BrFN3O4/c36-31-12-5-4-11-30(31)32-35(21-6-10-25-8-2-1-3-9-25,34(42)40-38-24-26-13-17-28(37)18-14-26)39-33(44-32)27-15-19-29(20-16-27)43-23-7-22-41/h1-6,8-20,32,38,41H,7,21-24H2,(H,40,42)/b10-6+/t32-,35-/m0/s1.

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

(4S,5S)-5-(2-bromophenyl)-N'-[(4-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 658.57 g/mol, XLogP of 6.53, 13 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'-[(4-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).