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

C24H28BrN3O4 — CID 23748784

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

(4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23748784) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is (4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23748784
• Molecular Formula: C24H28BrN3O4
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.13
• IUPAC Name: (4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@@]1(C(=O)NNCCc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C24H28BrN3O4/c1-2-13-24(23(30)28-26-14-12-18-4-8-20(25)9-5-18)17-32-22(27-24)19-6-10-21(11-7-19)31-16-3-15-29/h2,4-11,26,29H,1,3,12-17H2,(H,28,30)/t24-/m0/s1
• InChIKey: BVTBGIAZJYFKTE-DEOSSOPVSA-N
• XLogP: 3.17
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	3.17
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)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23748784) is (4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@@]1(C(=O)NNCCc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is BVTBGIAZJYFKTE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-2-13-24(23(30)28-26-14-12-18-4-8-20(25)9-5-18)17-32-22(27-24)19-6-10-21(11-7-19)31-16-3-15-29/h2,4-11,26,29H,1,3,12-17H2,(H,28,30)/t24-/m0/s1.

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

(4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 502.41 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23748784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).