3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C35H35Cl4N3O3 — CID 173483947

About 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173483947) has the molecular formula C35H35Cl4N3O3 and a molecular weight of 687.50 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 173483947
• Molecular Formula: C35H35Cl4N3O3
• Molecular Weight: 687.50 g/mol
• Exact Mass: 685.14
• IUPAC Name: 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1ccc(CN2CCN(C(=O)C=Cc3cc(C)c(Oc4ccc(OCCc5ccc(Cl)c(Cl)c5)cn4)c(Cl)c3)CC2)cc1.Cl
• InChI: InChI=1S/C35H34Cl3N3O3.ClH/c1-24-3-5-27(6-4-24)23-40-14-16-41(17-15-40)34(42)12-8-28-19-25(2)35(32(38)21-28)44-33-11-9-29(22-39-33)43-18-13-26-7-10-30(36)31(37)20-26;/h3-12,19-22H,13-18,23H2,1-2H3;1H
• InChIKey: HZEPSKKDZBIJKU-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.50
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173483947) is 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1ccc(CN2CCN(C(=O)C=Cc3cc(C)c(Oc4ccc(OCCc5ccc(Cl)c(Cl)c5)cn4)c(Cl)c3)CC2)cc1.Cl.

What is the InChIKey of 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is HZEPSKKDZBIJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl3N3O3.ClH/c1-24-3-5-27(6-4-24)23-40-14-16-41(17-15-40)34(42)12-8-28-19-25(2)35(32(38)21-28)44-33-11-9-29(22-39-33)43-18-13-26-7-10-30(36)31(37)20-26;/h3-12,19-22H,13-18,23H2,1-2H3;1H.

What are the key properties of 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 687.50 g/mol, XLogP of 8.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[[5-[2-(3,4-dichlorophenyl)ethoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 173483947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).