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

C28H24Cl3N3O3 — CID 124534237

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

(Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534237) has the molecular formula C28H24Cl3N3O3 and a molecular weight of 556.88 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• PubChem CID: 124534237
• Molecular Formula: C28H24Cl3N3O3
• Molecular Weight: 556.88 g/mol
• Exact Mass: 555.09
• IUPAC Name: (Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H24Cl3N3O3/c1-36-26-16-20(15-25(31)27(26)37-18-19-7-8-23(29)24(30)14-19)13-21(17-32)28(35)34-11-9-33(10-12-34)22-5-3-2-4-6-22/h2-8,13-16H,9-12,18H2,1H3/b21-13-
• InChIKey: NPKDXKXPUSEUDD-BKUYFWCQSA-N
• XLogP: 6.49
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.88
LogP ≤ 5	6.49
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-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534237) is (Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is NPKDXKXPUSEUDD-BKUYFWCQSA-N. The full InChI is InChI=1S/C28H24Cl3N3O3/c1-36-26-16-20(15-25(31)27(26)37-18-19-7-8-23(29)24(30)14-19)13-21(17-32)28(35)34-11-9-33(10-12-34)22-5-3-2-4-6-22/h2-8,13-16H,9-12,18H2,1H3/b21-13-.

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

(Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 556.88 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).