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

C42H41N3O5 — CID 23947257

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

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947257) has the molecular formula C42H41N3O5 and a molecular weight of 667.81 g/mol. Its IUPAC name is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947257
• Molecular Formula: C42H41N3O5
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.30
• IUPAC Name: (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1ccc(CNNC(=O)[C@@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C42H41N3O5/c1-48-37-23-15-32(16-24-37)30-43-45-41(47)42(27-8-12-31-10-4-2-5-11-31)39(35-19-17-34(18-20-35)33-13-6-3-7-14-33)50-40(44-42)36-21-25-38(26-22-36)49-29-9-28-46/h2-8,10-26,39,43,46H,9,27-30H2,1H3,(H,45,47)/b12-8+/t39-,42-/m0/s1
• InChIKey: SZBAZLKTMCXXKB-FBQZRSIPSA-N
• XLogP: 7.30
• TPSA: 101.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23947257) is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is COc1ccc(CNNC(=O)[C@@]2(C/C=C/c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(-c3ccccc3)cc2)cc1.

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

The InChIKey is SZBAZLKTMCXXKB-FBQZRSIPSA-N. The full InChI is InChI=1S/C42H41N3O5/c1-48-37-23-15-32(16-24-37)30-43-45-41(47)42(27-8-12-31-10-4-2-5-11-31)39(35-19-17-34(18-20-35)33-13-6-3-7-14-33)50-40(44-42)36-21-25-38(26-22-36)49-29-9-28-46/h2-8,10-26,39,43,46H,9,27-30H2,1H3,(H,45,47)/b12-8+/t39-,42-/m0/s1.

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

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 667.81 g/mol, XLogP of 7.30, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).