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

IUPAC3-[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
SMILESBr.CC(=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(C)cc3)cc2)CC1)c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1
InChIInChI=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
InChIKeyNTBYSEQSTQNVJB-UHFFFAOYSA-N
MW797.23 g/mol
LogP9.98
Rot. Bonds13

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 Name3-[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 CID70944759
Molecular FormulaC44H47BrClN3O4
Molecular Weight797.23 g/mol
Exact Mass795.24
IUPAC Name3-[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
SMILESBr.CC(=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(C)cc3)cc2)CC1)c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1
InChIInChI=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
InChIKeyNTBYSEQSTQNVJB-UHFFFAOYSA-N
XLogP9.98
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.23
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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).