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

C40H38BrN3O5 — CID 23748992

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

(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23748992) has the molecular formula C40H38BrN3O5 and a molecular weight of 720.66 g/mol. Its IUPAC name is (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23748992
• Molecular Formula: C40H38BrN3O5
• Molecular Weight: 720.66 g/mol
• Exact Mass: 719.20
• IUPAC Name: (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1ccccc1CNNC(=O)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H38BrN3O5/c1-47-36-15-8-6-13-33(36)27-42-44-39(46)40(26-32-12-5-7-14-35(32)41)37(30-18-16-29(17-19-30)28-10-3-2-4-11-28)49-38(43-40)31-20-22-34(23-21-31)48-25-9-24-45/h2-8,10-23,37,42,45H,9,24-27H2,1H3,(H,44,46)/t37-,40-/m0/s1
• InChIKey: OGIONUBUVQTHRM-DFUITMLUSA-N
• XLogP: 7.21
• TPSA: 101.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.66
LogP ≤ 5	7.21
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)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23748992) is (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is COc1ccccc1CNNC(=O)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is OGIONUBUVQTHRM-DFUITMLUSA-N. The full InChI is InChI=1S/C40H38BrN3O5/c1-47-36-15-8-6-13-33(36)27-42-44-39(46)40(26-32-12-5-7-14-35(32)41)37(30-18-16-29(17-19-30)28-10-3-2-4-11-28)49-38(43-40)31-20-22-34(23-21-31)48-25-9-24-45/h2-8,10-23,37,42,45H,9,24-27H2,1H3,(H,44,46)/t37-,40-/m0/s1.

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

(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 720.66 g/mol, XLogP of 7.21, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23748992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).