(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide

C31H34BrN3O4 — CID 23777994

About (4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777994) has the molecular formula C31H34BrN3O4 and a molecular weight of 592.53 g/mol. Its IUPAC name is (4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777994
• Molecular Formula: C31H34BrN3O4
• Molecular Weight: 592.53 g/mol
• Exact Mass: 591.17
• IUPAC Name: (4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@]1(C(=O)NNCCc2ccc(C)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C31H34BrN3O4/c1-3-18-31(30(37)35-33-19-17-23-11-9-22(2)10-12-23)28(26-7-4-5-8-27(26)32)39-29(34-31)24-13-15-25(16-14-24)38-21-6-20-36/h3-5,7-16,28,33,36H,1,6,17-21H2,2H3,(H,35,37)/t28-,31-/m0/s1
• InChIKey: PXHUMQXWKVEUJW-IZEXYCQBSA-N
• XLogP: 5.22
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	5.22
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': 'isolated_alkene', '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-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23777994) is (4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCCc2ccc(C)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

What is the InChIKey of (4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is PXHUMQXWKVEUJW-IZEXYCQBSA-N. The full InChI is InChI=1S/C31H34BrN3O4/c1-3-18-31(30(37)35-33-19-17-23-11-9-22(2)10-12-23)28(26-7-4-5-8-27(26)32)39-29(34-31)24-13-15-25(16-14-24)38-21-6-20-36/h3-5,7-16,28,33,36H,1,6,17-21H2,2H3,(H,35,37)/t28-,31-/m0/s1.

What are the key properties of (4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 592.53 g/mol, XLogP of 5.22, 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-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).