(E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C44H46Cl3N3O4 — CID 89123201

About (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

(E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 89123201) has the molecular formula C44H46Cl3N3O4 and a molecular weight of 787.23 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 89123201
• Molecular Formula: C44H46Cl3N3O4
• Molecular Weight: 787.23 g/mol
• Exact Mass: 785.26
• IUPAC Name: (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)ccc1Oc1ccc(OCc2cccc(Cl)c2Cl)cn1.Cl
• InChI: InChI=1S/C44H45Cl2N3O4.ClH/c1-31(2)36-13-15-38(16-14-36)51-26-21-33-7-9-35(10-8-33)29-48-22-24-49(25-23-48)43(50)20-12-34-11-18-41(32(3)27-34)53-42-19-17-39(28-47-42)52-30-37-5-4-6-40(45)44(37)46;/h4-20,27-28,31H,21-26,29-30H2,1-3H3;1H/b20-12+
• InChIKey: KHHXYHJGAOUFOU-BGDWDFROSA-N
• XLogP: 10.59
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.23
LogP ≤ 5	10.59
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 (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 89123201) is (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)ccc1Oc1ccc(OCc2cccc(Cl)c2Cl)cn1.Cl.

What is the InChIKey of (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is KHHXYHJGAOUFOU-BGDWDFROSA-N. The full InChI is InChI=1S/C44H45Cl2N3O4.ClH/c1-31(2)36-13-15-38(16-14-36)51-26-21-33-7-9-35(10-8-33)29-48-22-24-49(25-23-48)43(50)20-12-34-11-18-41(32(3)27-34)53-42-19-17-39(28-47-42)52-30-37-5-4-6-40(45)44(37)46;/h4-20,27-28,31H,21-26,29-30H2,1-3H3;1H/b20-12+;.

What are the key properties of (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

(E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 787.23 g/mol, XLogP of 10.59, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[5-[(2,3-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methylphenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 89123201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).