(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C28H25BrClN3O3 — CID 124534238

About (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534238) has the molecular formula C28H25BrClN3O3 and a molecular weight of 566.88 g/mol. Its IUPAC name is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 124534238
• Molecular Formula: C28H25BrClN3O3
• Molecular Weight: 566.88 g/mol
• Exact Mass: 565.08
• IUPAC Name: (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Cl)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C28H25BrClN3O3/c1-35-26-17-21(16-25(30)27(26)36-19-20-7-9-23(29)10-8-20)15-22(18-31)28(34)33-13-11-32(12-14-33)24-5-3-2-4-6-24/h2-10,15-17H,11-14,19H2,1H3/b22-15-
• InChIKey: LNSXBECTWSYPMX-JCMHNJIXSA-N
• XLogP: 5.95
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.88
LogP ≤ 5	5.95
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-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534238) is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Cl)c1OCc1ccc(Br)cc1.

What is the InChIKey of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The InChIKey is LNSXBECTWSYPMX-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H25BrClN3O3/c1-35-26-17-21(16-25(30)27(26)36-19-20-7-9-23(29)10-8-20)15-22(18-31)28(34)33-13-11-32(12-14-33)24-5-3-2-4-6-24/h2-10,15-17H,11-14,19H2,1H3/b22-15-.

What are the key properties of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 566.88 g/mol, XLogP of 5.95, 7 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-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).