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

C30H32BrCl2N3O4 — CID 23806359

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

(4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806359) has the molecular formula C30H32BrCl2N3O4 and a molecular weight of 649.41 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806359
• Molecular Formula: C30H32BrCl2N3O4
• Molecular Weight: 649.41 g/mol
• Exact Mass: 647.10
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CCCCNNC(=O)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H32BrCl2N3O4/c1-2-3-15-34-36-29(38)30(19-20-5-9-22(31)10-6-20)27(25-14-11-23(32)18-26(25)33)40-28(35-30)21-7-12-24(13-8-21)39-17-4-16-37/h5-14,18,27,34,37H,2-4,15-17,19H2,1H3,(H,36,38)/t27-,30-/m0/s1
• InChIKey: MKDYIZUUPQLPKV-FIBWVYCGSA-N
• XLogP: 6.44
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.41
LogP ≤ 5	6.44
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)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23806359) is (4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is CCCCNNC(=O)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is MKDYIZUUPQLPKV-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H32BrCl2N3O4/c1-2-3-15-34-36-29(38)30(19-20-5-9-22(31)10-6-20)27(25-14-11-23(32)18-26(25)33)40-28(35-30)21-7-12-24(13-8-21)39-17-4-16-37/h5-14,18,27,34,37H,2-4,15-17,19H2,1H3,(H,36,38)/t27-,30-/m0/s1.

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

(4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 649.41 g/mol, XLogP of 6.44, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).