(Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C29H27BrFN3O3 — CID 124534307

About (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534307) has the molecular formula C29H27BrFN3O3 and a molecular weight of 564.46 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 124534307
• Molecular Formula: C29H27BrFN3O3
• Molecular Weight: 564.46 g/mol
• Exact Mass: 563.12
• IUPAC Name: (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Br)c1OCc1cccc(F)c1
• InChI: InChI=1S/C29H27BrFN3O3/c1-2-36-27-18-22(17-26(30)28(27)37-20-21-7-6-8-24(31)16-21)15-23(19-32)29(35)34-13-11-33(12-14-34)25-9-4-3-5-10-25/h3-10,15-18H,2,11-14,20H2,1H3/b23-15-
• InChIKey: KATSWHBYDQMZDT-HAHDFKILSA-N
• XLogP: 5.82
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.46
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534307) is (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Br)c1OCc1cccc(F)c1.

What is the InChIKey of (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The InChIKey is KATSWHBYDQMZDT-HAHDFKILSA-N. The full InChI is InChI=1S/C29H27BrFN3O3/c1-2-36-27-18-22(17-26(30)28(27)37-20-21-7-6-8-24(31)16-21)15-23(19-32)29(35)34-13-11-33(12-14-34)25-9-4-3-5-10-25/h3-10,15-18H,2,11-14,20H2,1H3/b23-15-.

What are the key properties of (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

(Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 564.46 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).