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

C37H38BrN3O6 — CID 23919225

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

(4S,5S)-5-(2-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919225) has the molecular formula C37H38BrN3O6 and a molecular weight of 700.63 g/mol. Its IUPAC name is (4S,5S)-5-(2-bromophenyl)-N'-[(3,5-dimethoxyphenyl)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'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919225
• Molecular Formula: C37H38BrN3O6
• Molecular Weight: 700.63 g/mol
• Exact Mass: 699.19
• IUPAC Name: (4S,5S)-5-(2-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cc(CNNC(=O)[C@@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2Br)cc(OC)c1
• InChI: InChI=1S/C37H38BrN3O6/c1-44-30-22-27(23-31(24-30)45-2)25-39-41-36(43)37(19-8-12-26-10-4-3-5-11-26)34(32-13-6-7-14-33(32)38)47-35(40-37)28-15-17-29(18-16-28)46-21-9-20-42/h3-8,10-18,22-24,34,39,42H,9,19-21,25H2,1-2H3,(H,41,43)/b12-8+/t34-,37-/m0/s1
• InChIKey: JSIWYLXJIIWKMV-BYLKBUGLSA-N
• XLogP: 6.41
• TPSA: 110.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.63
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'-[(3,5-dimethoxyphenyl)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'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23919225) is (4S,5S)-5-(2-bromophenyl)-N'-[(3,5-dimethoxyphenyl)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'-[(3,5-dimethoxyphenyl)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'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is COc1cc(CNNC(=O)[C@@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2Br)cc(OC)c1.

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

The InChIKey is JSIWYLXJIIWKMV-BYLKBUGLSA-N. The full InChI is InChI=1S/C37H38BrN3O6/c1-44-30-22-27(23-31(24-30)45-2)25-39-41-36(43)37(19-8-12-26-10-4-3-5-11-26)34(32-13-6-7-14-33(32)38)47-35(40-37)28-15-17-29(18-16-28)46-21-9-20-42/h3-8,10-18,22-24,34,39,42H,9,19-21,25H2,1-2H3,(H,41,43)/b12-8+/t34-,37-/m0/s1.

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

(4S,5S)-5-(2-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 700.63 g/mol, XLogP of 6.41, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-bromophenyl)-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).