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

C36H34F3N3O4 — CID 23749130

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

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23749130) has the molecular formula C36H34F3N3O4 and a molecular weight of 629.68 g/mol. Its IUPAC name is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23749130
• Molecular Formula: C36H34F3N3O4
• Molecular Weight: 629.68 g/mol
• Exact Mass: 629.25
• IUPAC Name: (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCC(F)(F)F)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C36H34F3N3O4/c37-36(38,39)25-40-42-34(44)35(22-7-11-26-9-3-1-4-10-26)32(29-16-14-28(15-17-29)27-12-5-2-6-13-27)46-33(41-35)30-18-20-31(21-19-30)45-24-8-23-43/h1-7,9-21,32,40,43H,8,22-25H2,(H,42,44)/b11-7+/t32-,35-/m0/s1
• InChIKey: HVZCXEMIEJAIMS-FOSIGWFFSA-N
• XLogP: 6.66
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	6.66
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)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23749130) is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCC(F)(F)F)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is HVZCXEMIEJAIMS-FOSIGWFFSA-N. The full InChI is InChI=1S/C36H34F3N3O4/c37-36(38,39)25-40-42-34(44)35(22-7-11-26-9-3-1-4-10-26)32(29-16-14-28(15-17-29)27-12-5-2-6-13-27)46-33(41-35)30-18-20-31(21-19-30)45-24-8-23-43/h1-7,9-21,32,40,43H,8,22-25H2,(H,42,44)/b11-7+/t32-,35-/m0/s1.

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

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 629.68 g/mol, XLogP of 6.66, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23749130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).