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

C27H22Br2FN3O2 — CID 124534185

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

(Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534185) has the molecular formula C27H22Br2FN3O2 and a molecular weight of 599.30 g/mol. Its IUPAC name is (Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 124534185
• Molecular Formula: C27H22Br2FN3O2
• Molecular Weight: 599.30 g/mol
• Exact Mass: 597.01
• IUPAC Name: (Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: N#C/C(=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C27H22Br2FN3O2/c28-24-15-20(16-25(29)26(24)35-18-19-5-4-6-22(30)14-19)13-21(17-31)27(34)33-11-9-32(10-12-33)23-7-2-1-3-8-23/h1-8,13-16H,9-12,18H2/b21-13-
• InChIKey: XWHYWDZRSYDBAH-BKUYFWCQSA-N
• XLogP: 6.19
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.30
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534185) is (Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/c1cc(Br)c(OCc2cccc(F)c2)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1.

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

The InChIKey is XWHYWDZRSYDBAH-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H22Br2FN3O2/c28-24-15-20(16-25(29)26(24)35-18-19-5-4-6-22(30)14-19)13-21(17-31)27(34)33-11-9-32(10-12-33)23-7-2-1-3-8-23/h1-8,13-16H,9-12,18H2/b21-13-.

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

(Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 599.30 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).