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

C44H46Cl2FN3O4 — CID 77275148

About 3-[3-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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 77275148) has the molecular formula C44H46Cl2FN3O4 and a molecular weight of 770.77 g/mol. Its IUPAC name is 3-[3-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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: 77275148
• Molecular Formula: C44H46Cl2FN3O4
• Molecular Weight: 770.77 g/mol
• Exact Mass: 769.28
• IUPAC Name: 3-[3-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(C)C)cc2)cn1.Cl
• InChI: InChI=1S/C44H45ClFN3O4.ClH/c1-31(2)37-11-8-35(9-12-37)30-52-40-17-18-42(47-28-40)53-44-32(3)26-36(27-41(44)45)10-19-43(50)49-23-21-48(22-24-49)29-34-6-4-33(5-7-34)20-25-51-39-15-13-38(46)14-16-39;/h4-19,26-28,31H,20-25,29-30H2,1-3H3;1H
• InChIKey: RBPUSMRRZUSWII-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.77
LogP ≤ 5	10.08
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-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 77275148) is 3-[3-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccc(C(C)C)cc2)cn1.Cl.

What is the InChIKey of 3-[3-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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 RBPUSMRRZUSWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClFN3O4.ClH/c1-31(2)37-11-8-35(9-12-37)30-52-40-17-18-42(47-28-40)53-44-32(3)26-36(27-41(44)45)10-19-43(50)49-23-21-48(22-24-49)29-34-6-4-33(5-7-34)20-25-51-39-15-13-38(46)14-16-39;/h4-19,26-28,31H,20-25,29-30H2,1-3H3;1H.

What are the key properties of 3-[3-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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 770.77 g/mol, XLogP of 10.08, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-methyl-4-[[5-[(4-propan-2-ylphenyl)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 77275148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).