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

C34H31Cl2N3O4 — CID 23919311

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

(4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919311) has the molecular formula C34H31Cl2N3O4 and a molecular weight of 616.55 g/mol. Its IUPAC name is (4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919311
• Molecular Formula: C34H31Cl2N3O4
• Molecular Weight: 616.55 g/mol
• Exact Mass: 615.17
• IUPAC Name: (4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNc1ccccc1)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C34H31Cl2N3O4/c35-26-16-19-29(30(36)23-26)31-34(20-7-11-24-9-3-1-4-10-24,33(41)39-38-27-12-5-2-6-13-27)37-32(43-31)25-14-17-28(18-15-25)42-22-8-21-40/h1-7,9-19,23,31,38,40H,8,20-22H2,(H,39,41)/b11-7+/t31-,34-/m0/s1
• InChIKey: WSDJJTTWAGDYEG-GKLBJNKNSA-N
• XLogP: 7.26
• 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	616.55
LogP ≤ 5	7.26
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)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23919311) is (4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNc1ccccc1)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is WSDJJTTWAGDYEG-GKLBJNKNSA-N. The full InChI is InChI=1S/C34H31Cl2N3O4/c35-26-16-19-29(30(36)23-26)31-34(20-7-11-24-9-3-1-4-10-24,33(41)39-38-27-12-5-2-6-13-27)37-32(43-31)25-14-17-28(18-15-25)42-22-8-21-40/h1-7,9-19,23,31,38,40H,8,20-22H2,(H,39,41)/b11-7+/t31-,34-/m0/s1.

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

(4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 616.55 g/mol, XLogP of 7.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).