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

C29H30FN3O4 — CID 23777170

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

(4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777170) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is (4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777170
• Molecular Formula: C29H30FN3O4
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.22
• IUPAC Name: (4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1ccccc1F)[C@]1(C/C=C/c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C29H30FN3O4/c30-26-12-5-4-11-24(26)20-31-33-28(35)29(17-6-10-22-8-2-1-3-9-22)21-37-27(32-29)23-13-15-25(16-14-23)36-19-7-18-34/h1-6,8-16,31,34H,7,17-21H2,(H,33,35)/b10-6+/t29-/m0/s1
• InChIKey: ZPGRZKUVNQDREJ-FIAZFDOBSA-N
• XLogP: 4.03
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	4.03
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)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23777170) is (4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1ccccc1F)[C@]1(C/C=C/c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is ZPGRZKUVNQDREJ-FIAZFDOBSA-N. The full InChI is InChI=1S/C29H30FN3O4/c30-26-12-5-4-11-24(26)20-31-33-28(35)29(17-6-10-22-8-2-1-3-9-22)21-37-27(32-29)23-13-15-25(16-14-23)36-19-7-18-34/h1-6,8-16,31,34H,7,17-21H2,(H,33,35)/b10-6+/t29-/m0/s1.

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

(4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 503.57 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).