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

C41H40Cl2FN3O5 — CID 77267571

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

3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 77267571) has the molecular formula C41H40Cl2FN3O5 and a molecular weight of 744.69 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 77267571
• Molecular Formula: C41H40Cl2FN3O5
• Molecular Weight: 744.69 g/mol
• Exact Mass: 743.23
• IUPAC Name: 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: COc1cccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4ccc(Oc5ccc(OCc6ccc(F)cc6)cn5)c(Cl)c4)CC3)cc2)c1.Cl
• InChI: InChI=1S/C41H39ClFN3O5.ClH/c1-48-35-3-2-4-36(26-35)49-24-19-30-5-7-32(8-6-30)28-45-20-22-46(23-21-45)41(47)18-12-31-11-16-39(38(42)25-31)51-40-17-15-37(27-44-40)50-29-33-9-13-34(43)14-10-33;/h2-18,25-27H,19-24,28-29H2,1H3;1H
• InChIKey: PTRLZUUZVHLXOV-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.69
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 77267571) is 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

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

The canonical SMILES for 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is COc1cccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4ccc(Oc5ccc(OCc6ccc(F)cc6)cn5)c(Cl)c4)CC3)cc2)c1.Cl.

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

The InChIKey is PTRLZUUZVHLXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClFN3O5.ClH/c1-48-35-3-2-4-36(26-35)49-24-19-30-5-7-32(8-6-30)28-45-20-22-46(23-21-45)41(47)18-12-31-11-16-39(38(42)25-31)51-40-17-15-37(27-44-40)50-29-33-9-13-34(43)14-10-33;/h2-18,25-27H,19-24,28-29H2,1H3;1H.

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

3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 744.69 g/mol, XLogP of 8.65, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(3-methoxyphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 77267571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).