3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide

C44H47BrClN3O4 — CID 70944759

About 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide

3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide (PubChem CID 70944759) has the molecular formula C44H47BrClN3O4 and a molecular weight of 797.23 g/mol. Its IUPAC name is 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide.

Molecular Properties

• Compound Name: 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide
• PubChem CID: 70944759
• Molecular Formula: C44H47BrClN3O4
• Molecular Weight: 797.23 g/mol
• Exact Mass: 795.24
• IUPAC Name: 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide
• SMILES: Br.CC(=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(C)cc3)cc2)CC1)c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1
• InChI: InChI=1S/C44H46ClN3O4.BrH/c1-31-5-9-37(10-6-31)30-51-40-17-18-42(46-28-40)52-44-34(4)25-38(27-41(44)45)33(3)26-43(49)48-22-20-47(21-23-48)29-36-13-11-35(12-14-36)19-24-50-39-15-7-32(2)8-16-39;/h5-18,25-28H,19-24,29-30H2,1-4H3;1H
• InChIKey: NTBYSEQSTQNVJB-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.23
LogP ≤ 5	9.98
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-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide?

The IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide (CID 70944759) is 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide.

What is the SMILES notation for 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide?

The canonical SMILES for 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide is Br.CC(=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(C)cc3)cc2)CC1)c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1.

What is the InChIKey of 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide?

The InChIKey is NTBYSEQSTQNVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46ClN3O4.BrH/c1-31-5-9-37(10-6-31)30-51-40-17-18-42(46-28-40)52-44-34(4)25-38(27-41(44)45)33(3)26-43(49)48-22-20-47(21-23-48)29-36-13-11-35(12-14-36)19-24-50-39-15-7-32(2)8-16-39;/h5-18,25-28H,19-24,29-30H2,1-4H3;1H.

What are the key properties of 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide?

3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide has a molecular weight of 797.23 g/mol, XLogP of 9.98, 13 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-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one;hydrobromide is sourced from PubChem (CID 70944759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).