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

C43H45ClFN3O4 — CID 173483817

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

3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173483817) has the molecular formula C43H45ClFN3O4 and a molecular weight of 722.30 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-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: 3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 173483817
• Molecular Formula: C43H45ClFN3O4
• Molecular Weight: 722.30 g/mol
• Exact Mass: 721.31
• IUPAC Name: 3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1ccc(COc2ccc(Oc3c(C)cc(C=CC(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)cc3C)nc2)cc1.Cl
• InChI: InChI=1S/C43H44FN3O4.ClH/c1-31-4-6-36(7-5-31)30-50-40-17-18-41(45-28-40)51-43-32(2)26-37(27-33(43)3)12-19-42(48)47-23-21-46(22-24-47)29-35-10-8-34(9-11-35)20-25-49-39-15-13-38(44)14-16-39;/h4-19,26-28H,20-25,29-30H2,1-3H3;1H
• InChIKey: UQMZFXMYEODORO-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.30
LogP ≤ 5	8.92
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 3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-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 3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173483817) is 3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-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 3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-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 3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1ccc(COc2ccc(Oc3c(C)cc(C=CC(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)cc3C)nc2)cc1.Cl.

What is the InChIKey of 3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-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 UQMZFXMYEODORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44FN3O4.ClH/c1-31-4-6-36(7-5-31)30-50-40-17-18-41(45-28-40)51-43-32(2)26-37(27-33(43)3)12-19-42(48)47-23-21-46(22-24-47)29-35-10-8-34(9-11-35)20-25-49-39-15-13-38(44)14-16-39;/h4-19,26-28H,20-25,29-30H2,1-3H3;1H.

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

3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-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 722.30 g/mol, XLogP of 8.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-4-[[5-[(4-methylphenyl)methoxy]-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 173483817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).