(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C29H28BrN3O3 — CID 124534177

About (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534177) has the molecular formula C29H28BrN3O3 and a molecular weight of 546.47 g/mol. Its IUPAC name is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 124534177
• Molecular Formula: C29H28BrN3O3
• Molecular Weight: 546.47 g/mol
• Exact Mass: 545.13
• IUPAC Name: (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C29H28BrN3O3/c1-2-35-28-19-23(10-13-27(28)36-21-22-8-11-25(30)12-9-22)18-24(20-31)29(34)33-16-14-32(15-17-33)26-6-4-3-5-7-26/h3-13,18-19H,2,14-17,21H2,1H3/b24-18-
• InChIKey: ZCYPFNQMYHMEFI-MOHJPFBDSA-N
• XLogP: 5.68
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	5.68
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-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534177) is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The InChIKey is ZCYPFNQMYHMEFI-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H28BrN3O3/c1-2-35-28-19-23(10-13-27(28)36-21-22-8-11-25(30)12-9-22)18-24(20-31)29(34)33-16-14-32(15-17-33)26-6-4-3-5-7-26/h3-13,18-19H,2,14-17,21H2,1H3/b24-18-.

What are the key properties of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 546.47 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).