3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C27H23BrN4O4 — CID 3850586

About 3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 3850586) has the molecular formula C27H23BrN4O4 and a molecular weight of 547.41 g/mol. Its IUPAC name is 3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 3850586
• Molecular Formula: C27H23BrN4O4
• Molecular Weight: 547.41 g/mol
• Exact Mass: 546.09
• IUPAC Name: 3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C27H23BrN4O4/c28-25-17-20(9-10-26(25)36-19-21-5-4-8-24(16-21)32(34)35)15-22(18-29)27(33)31-13-11-30(12-14-31)23-6-2-1-3-7-23/h1-10,15-17H,11-14,19H2
• InChIKey: UQWFEPWBGKZRKP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 99.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.41
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 3850586) is 3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

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

The canonical SMILES for 3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is N#CC(=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1.

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

The InChIKey is UQWFEPWBGKZRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O4/c28-25-17-20(9-10-26(25)36-19-21-5-4-8-24(16-21)32(34)35)15-22(18-29)27(33)31-13-11-30(12-14-31)23-6-2-1-3-7-23/h1-10,15-17H,11-14,19H2.

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

3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 547.41 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3850586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).