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

C33H30BrN3O3 — CID 124534339

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

(Z)-3-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534339) has the molecular formula C33H30BrN3O3 and a molecular weight of 596.53 g/mol. Its IUPAC name is (Z)-3-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 124534339
• Molecular Formula: C33H30BrN3O3
• Molecular Weight: 596.53 g/mol
• Exact Mass: 595.15
• IUPAC Name: (Z)-3-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)c(Br)cc1OCc1cccc2ccccc12
• InChI: InChI=1S/C33H30BrN3O3/c1-2-39-31-20-26(30(34)21-32(31)40-23-25-11-8-10-24-9-6-7-14-29(24)25)19-27(22-35)33(38)37-17-15-36(16-18-37)28-12-4-3-5-13-28/h3-14,19-21H,2,15-18,23H2,1H3/b27-19-
• InChIKey: RZVNNDSBWONZNJ-DIBXZPPDSA-N
• XLogP: 6.84
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.53
LogP ≤ 5	6.84
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-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534339) is (Z)-3-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)c(Br)cc1OCc1cccc2ccccc12.

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

The InChIKey is RZVNNDSBWONZNJ-DIBXZPPDSA-N. The full InChI is InChI=1S/C33H30BrN3O3/c1-2-39-31-20-26(30(34)21-32(31)40-23-25-11-8-10-24-9-6-7-14-29(24)25)19-27(22-35)33(38)37-17-15-36(16-18-37)28-12-4-3-5-13-28/h3-14,19-21H,2,15-18,23H2,1H3/b27-19-.

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

(Z)-3-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 596.53 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).