(E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C43H44Cl2FN3O4 — CID 89123255

About (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

(E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 89123255) has the molecular formula C43H44Cl2FN3O4 and a molecular weight of 756.75 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 89123255
• Molecular Formula: C43H44Cl2FN3O4
• Molecular Weight: 756.75 g/mol
• Exact Mass: 755.27
• IUPAC Name: (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1ccc(CCOc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)cc3Cl)nc2)cc1.Cl
• InChI: InChI=1S/C43H43ClFN3O4.ClH/c1-31-3-5-33(6-4-31)20-26-51-39-16-17-41(46-29-39)52-43-32(2)27-36(28-40(43)44)11-18-42(49)48-23-21-47(22-24-48)30-35-9-7-34(8-10-35)19-25-50-38-14-12-37(45)13-15-38;/h3-18,27-29H,19-26,30H2,1-2H3;1H/b18-11+
• InChIKey: AWCJDCPCBLNJJY-NWBUNABESA-N
• XLogP: 9.31
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.75
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 89123255) is (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1ccc(CCOc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)cc3Cl)nc2)cc1.Cl.

What is the InChIKey of (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is AWCJDCPCBLNJJY-NWBUNABESA-N. The full InChI is InChI=1S/C43H43ClFN3O4.ClH/c1-31-3-5-33(6-4-31)20-26-51-39-16-17-41(46-29-39)52-43-32(2)27-36(28-40(43)44)11-18-42(49)48-23-21-47(22-24-48)30-35-9-7-34(8-10-35)19-25-50-38-14-12-37(45)13-15-38;/h3-18,27-29H,19-26,30H2,1-2H3;1H/b18-11+;.

What are the key properties of (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

(E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 756.75 g/mol, XLogP of 9.31, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-5-methyl-4-[[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 89123255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).