(4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide

C36H36BrCl2N3O7 — CID 23835089

About (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23835089) has the molecular formula C36H36BrCl2N3O7 and a molecular weight of 773.51 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23835089
• Molecular Formula: C36H36BrCl2N3O7
• Molecular Weight: 773.51 g/mol
• Exact Mass: 771.11
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cc(OC)c(CNNC(=O)[C@@]2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C36H36BrCl2N3O7/c1-45-27-18-31(46-2)29(32(19-27)47-3)21-40-42-35(44)36(20-22-5-9-24(37)10-6-22)33(28-14-11-25(38)17-30(28)39)49-34(41-36)23-7-12-26(13-8-23)48-16-4-15-43/h5-14,17-19,33,40,43H,4,15-16,20-21H2,1-3H3,(H,42,44)/t33-,36-/m0/s1
• InChIKey: ISFSZSPHMRUKER-JUKUECOXSA-N
• XLogP: 6.86
• TPSA: 119.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.51
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23835089) is (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide is COc1cc(OC)c(CNNC(=O)[C@@]2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(Cl)cc2Cl)c(OC)c1.

What is the InChIKey of (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is ISFSZSPHMRUKER-JUKUECOXSA-N. The full InChI is InChI=1S/C36H36BrCl2N3O7/c1-45-27-18-31(46-2)29(32(19-27)47-3)21-40-42-35(44)36(20-22-5-9-24(37)10-6-22)33(28-14-11-25(38)17-30(28)39)49-34(41-36)23-7-12-26(13-8-23)48-16-4-15-43/h5-14,17-19,33,40,43H,4,15-16,20-21H2,1-3H3,(H,42,44)/t33-,36-/m0/s1.

What are the key properties of (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 773.51 g/mol, XLogP of 6.86, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(4-bromophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23835089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).