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

C35H31Cl2F2N3O4 — CID 23864160

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

(4S,5S)-5-(2,4-dichlorophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23864160) has the molecular formula C35H31Cl2F2N3O4 and a molecular weight of 666.55 g/mol. Its IUPAC name is (4S,5S)-5-(2,4-dichlorophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2,4-dichlorophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23864160
• Molecular Formula: C35H31Cl2F2N3O4
• Molecular Weight: 666.55 g/mol
• Exact Mass: 665.17
• IUPAC Name: (4S,5S)-5-(2,4-dichlorophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1cc(F)cc(F)c1)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C35H31Cl2F2N3O4/c36-26-11-14-30(31(37)20-26)32-35(15-4-8-23-6-2-1-3-7-23,34(44)42-40-22-24-18-27(38)21-28(39)19-24)41-33(46-32)25-9-12-29(13-10-25)45-17-5-16-43/h1-4,6-14,18-21,32,40,43H,5,15-17,22H2,(H,42,44)/b8-4+/t32-,35-/m0/s1
• InChIKey: WXHUIGTZZIRJOZ-ATQJKPDDSA-N
• XLogP: 7.21
• 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	666.55
LogP ≤ 5	7.21
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)-5-(2,4-dichlorophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2,4-dichlorophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23864160) is (4S,5S)-5-(2,4-dichlorophenyl)-N'-[(3,5-difluorophenyl)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,5S)-5-(2,4-dichlorophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-5-(2,4-dichlorophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1cc(F)cc(F)c1)[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)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is WXHUIGTZZIRJOZ-ATQJKPDDSA-N. The full InChI is InChI=1S/C35H31Cl2F2N3O4/c36-26-11-14-30(31(37)20-26)32-35(15-4-8-23-6-2-1-3-7-23,34(44)42-40-22-24-18-27(38)21-28(39)19-24)41-33(46-32)25-9-12-29(13-10-25)45-17-5-16-43/h1-4,6-14,18-21,32,40,43H,5,15-17,22H2,(H,42,44)/b8-4+/t32-,35-/m0/s1.

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

(4S,5S)-5-(2,4-dichlorophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 666.55 g/mol, XLogP of 7.21, 13 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)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23864160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).