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

C35H34BrCl2N3O5 — CID 23891957

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

(4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891957) has the molecular formula C35H34BrCl2N3O5 and a molecular weight of 727.48 g/mol. Its IUPAC name is (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23891957
• Molecular Formula: C35H34BrCl2N3O5
• Molecular Weight: 727.48 g/mol
• Exact Mass: 725.11
• IUPAC Name: (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2Br)C(=O)NNCCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C35H34BrCl2N3O5/c1-44-29-8-4-7-25(20-29)32-35(22-26-6-2-3-9-30(26)36,34(43)41-39-17-16-23-10-13-27(37)21-31(23)38)40-33(46-32)24-11-14-28(15-12-24)45-19-5-18-42/h2-4,6-15,20-21,32,39,42H,5,16-19,22H2,1H3,(H,41,43)/t32-,35-/m0/s1
• InChIKey: QVXMFMBQHLPSMA-SHUZPENHSA-N
• XLogP: 6.89
• TPSA: 101.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.48
LogP ≤ 5	6.89
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)-4-[(2-bromophenyl)methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23891957) is (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2Br)C(=O)NNCCc2ccc(Cl)cc2Cl)c1.

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

The InChIKey is QVXMFMBQHLPSMA-SHUZPENHSA-N. The full InChI is InChI=1S/C35H34BrCl2N3O5/c1-44-29-8-4-7-25(20-29)32-35(22-26-6-2-3-9-30(26)36,34(43)41-39-17-16-23-10-13-27(37)21-31(23)38)40-33(46-32)24-11-14-28(15-12-24)45-19-5-18-42/h2-4,6-15,20-21,32,39,42H,5,16-19,22H2,1H3,(H,41,43)/t32-,35-/m0/s1.

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

(4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 727.48 g/mol, XLogP of 6.89, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-bromophenyl)methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).