(Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine

C24H25BrFN3O2 — CID 142575671

About (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine

(Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine (PubChem CID 142575671) has the molecular formula C24H25BrFN3O2 and a molecular weight of 486.39 g/mol. Its IUPAC name is (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine.

Molecular Properties

• Compound Name: (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine
• PubChem CID: 142575671
• Molecular Formula: C24H25BrFN3O2
• Molecular Weight: 486.39 g/mol
• Exact Mass: 485.11
• IUPAC Name: (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine
• SMILES: N/C=C\NCCCCc1ccc(OCc2coc(/C=C/c3ccc(Br)cc3F)n2)cc1
• InChI: InChI=1S/C24H25BrFN3O2/c25-20-8-6-19(23(26)15-20)7-11-24-29-21(17-31-24)16-30-22-9-4-18(5-10-22)3-1-2-13-28-14-12-27/h4-12,14-15,17,28H,1-3,13,16,27H2/b11-7+,14-12-
• InChIKey: OWTUVJBTJFGKPN-HYIMWACQSA-N
• XLogP: 5.67
• TPSA: 73.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.39
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine?

The IUPAC name of (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine (CID 142575671) is (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine.

What is the SMILES notation for (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine?

The canonical SMILES for (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine is N/C=C\NCCCCc1ccc(OCc2coc(/C=C/c3ccc(Br)cc3F)n2)cc1.

What is the InChIKey of (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine?

The InChIKey is OWTUVJBTJFGKPN-HYIMWACQSA-N. The full InChI is InChI=1S/C24H25BrFN3O2/c25-20-8-6-19(23(26)15-20)7-11-24-29-21(17-31-24)16-30-22-9-4-18(5-10-22)3-1-2-13-28-14-12-27/h4-12,14-15,17,28H,1-3,13,16,27H2/b11-7+,14-12-.

What are the key properties of (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine?

(Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine has a molecular weight of 486.39 g/mol, XLogP of 5.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine is sourced from PubChem (CID 142575671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).