(E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C40H38Cl3FN4O4 — CID 87357214

About (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

(E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 87357214) has the molecular formula C40H38Cl3FN4O4 and a molecular weight of 764.13 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-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-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 87357214
• Molecular Formula: C40H38Cl3FN4O4
• Molecular Weight: 764.13 g/mol
• Exact Mass: 762.19
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(Cl)nc2)cn1.Cl
• InChI: InChI=1S/C40H37Cl2FN4O4.ClH/c1-28-22-31(23-36(41)40(28)51-38-14-12-35(25-45-38)50-27-32-6-13-37(42)44-24-32)7-15-39(48)47-19-17-46(18-20-47)26-30-4-2-29(3-5-30)16-21-49-34-10-8-33(43)9-11-34;/h2-15,22-25H,16-21,26-27H2,1H3;1H/b15-7+
• InChIKey: MAFGYAKPQAOGDX-HAZZGOGXSA-N
• XLogP: 9.00
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.13
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-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-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 87357214) is (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-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-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-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-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(Cl)nc2)cn1.Cl.

What is the InChIKey of (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is MAFGYAKPQAOGDX-HAZZGOGXSA-N. The full InChI is InChI=1S/C40H37Cl2FN4O4.ClH/c1-28-22-31(23-36(41)40(28)51-38-14-12-35(25-45-38)50-27-32-6-13-37(42)44-24-32)7-15-39(48)47-19-17-46(18-20-47)26-30-4-2-29(3-5-30)16-21-49-34-10-8-33(43)9-11-34;/h2-15,22-25H,16-21,26-27H2,1H3;1H/b15-7+;.

What are the key properties of (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

(E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 764.13 g/mol, XLogP of 9.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[[5-[(6-chloro-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 87357214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).