3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride

C43H47Cl3N4O4 — CID 173483824

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

3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride (PubChem CID 173483824) has the molecular formula C43H47Cl3N4O4 and a molecular weight of 790.23 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-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride
• PubChem CID: 173483824
• Molecular Formula: C43H47Cl3N4O4
• Molecular Weight: 790.23 g/mol
• Exact Mass: 788.27
• IUPAC Name: 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride
• SMILES: COc1ccc(NCCc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccc(C)cc6)cn5)c(Cl)c4)CC3)cc2)cc1.Cl.Cl
• InChI: InChI=1S/C43H45ClN4O4.2ClH/c1-31-4-6-35(7-5-31)30-51-39-17-18-41(46-28-39)52-43-32(2)26-36(27-40(43)44)12-19-42(49)48-24-22-47(23-25-48)29-34-10-8-33(9-11-34)20-21-45-37-13-15-38(50-3)16-14-37;;/h4-19,26-28,45H,20-25,29-30H2,1-3H3;2*1H
• InChIKey: NHCDPZMFBBEPGT-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.23
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride?

The IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride (CID 173483824) is 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride.

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-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride?

The canonical SMILES for 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride is COc1ccc(NCCc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccc(C)cc6)cn5)c(Cl)c4)CC3)cc2)cc1.Cl.Cl.

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

The InChIKey is NHCDPZMFBBEPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClN4O4.2ClH/c1-31-4-6-35(7-5-31)30-51-39-17-18-41(46-28-39)52-43-32(2)26-36(27-40(43)44)12-19-42(49)48-24-22-47(23-25-48)29-34-10-8-33(9-11-34)20-21-45-37-13-15-38(50-3)16-14-37;;/h4-19,26-28,45H,20-25,29-30H2,1-3H3;2*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-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride?

3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride has a molecular weight of 790.23 g/mol, XLogP of 9.59, 14 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;dihydrochloride is sourced from PubChem (CID 173483824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).