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

C33H30Cl2FN3O4 — CID 23778046

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

(4S,5S)-4-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23778046) has the molecular formula C33H30Cl2FN3O4 and a molecular weight of 622.52 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23778046
• Molecular Formula: C33H30Cl2FN3O4
• Molecular Weight: 622.52 g/mol
• Exact Mass: 621.16
• IUPAC Name: (4S,5S)-4-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1cccc(F)c1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H30Cl2FN3O4/c34-25-12-15-28(29(35)19-25)30-33(20-22-6-2-1-3-7-22,32(41)39-37-21-23-8-4-9-26(36)18-23)38-31(43-30)24-10-13-27(14-11-24)42-17-5-16-40/h1-4,6-15,18-19,30,37,40H,5,16-17,20-21H2,(H,39,41)/t30-,33-/m0/s1
• InChIKey: RAYRCCVUQKSOSB-DITALETJSA-N
• XLogP: 6.21
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.52
LogP ≤ 5	6.21
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-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23778046) is (4S,5S)-4-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1cccc(F)c1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is RAYRCCVUQKSOSB-DITALETJSA-N. The full InChI is InChI=1S/C33H30Cl2FN3O4/c34-25-12-15-28(29(35)19-25)30-33(20-22-6-2-1-3-7-22,32(41)39-37-21-23-8-4-9-26(36)18-23)38-31(43-30)24-10-13-27(14-11-24)42-17-5-16-40/h1-4,6-15,18-19,30,37,40H,5,16-17,20-21H2,(H,39,41)/t30-,33-/m0/s1.

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

(4S,5S)-4-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 622.52 g/mol, XLogP of 6.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23778046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).