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

C29H27BrN4O5 — CID 124534336

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

(Z)-3-[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534336) has the molecular formula C29H27BrN4O5 and a molecular weight of 591.46 g/mol. Its IUPAC name is (Z)-3-[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 124534336
• Molecular Formula: C29H27BrN4O5
• Molecular Weight: 591.46 g/mol
• Exact Mass: 590.12
• IUPAC Name: (Z)-3-[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)c(Br)cc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H27BrN4O5/c1-2-38-27-17-22(26(30)18-28(27)39-20-21-7-6-10-25(15-21)34(36)37)16-23(19-31)29(35)33-13-11-32(12-14-33)24-8-4-3-5-9-24/h3-10,15-18H,2,11-14,20H2,1H3/b23-16-
• InChIKey: PJAOJUZGZWDLIJ-KQWNVCNZSA-N
• XLogP: 5.59
• TPSA: 108.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (Z)-3-[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534336) is (Z)-3-[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)c(Br)cc1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is PJAOJUZGZWDLIJ-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H27BrN4O5/c1-2-38-27-17-22(26(30)18-28(27)39-20-21-7-6-10-25(15-21)34(36)37)16-23(19-31)29(35)33-13-11-32(12-14-33)24-8-4-3-5-9-24/h3-10,15-18H,2,11-14,20H2,1H3/b23-16-.

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

(Z)-3-[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 591.46 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).