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

C42H41Cl2F2N3O4 — CID 173483802

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

3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173483802) has the molecular formula C42H41Cl2F2N3O4 and a molecular weight of 760.71 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 173483802
• Molecular Formula: C42H41Cl2F2N3O4
• Molecular Weight: 760.71 g/mol
• Exact Mass: 759.24
• IUPAC Name: 3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2cccc(F)c2C)cn1.Cl
• InChI: InChI=1S/C42H40ClF2N3O4.ClH/c1-29-24-33(25-38(43)42(29)52-40-16-15-37(26-46-40)51-28-34-4-3-5-39(45)30(34)2)10-17-41(49)48-21-19-47(20-22-48)27-32-8-6-31(7-9-32)18-23-50-36-13-11-35(44)12-14-36;/h3-17,24-26H,18-23,27-28H2,1-2H3;1H
• InChIKey: HMJZADXYCUQOBK-UHFFFAOYSA-N
• XLogP: 9.40
• 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	760.71
LogP ≤ 5	9.40
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-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173483802) is 3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

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

The canonical SMILES for 3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2cccc(F)c2C)cn1.Cl.

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

The InChIKey is HMJZADXYCUQOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClF2N3O4.ClH/c1-29-24-33(25-38(43)42(29)52-40-16-15-37(26-46-40)51-28-34-4-3-5-39(45)30(34)2)10-17-41(49)48-21-19-47(20-22-48)27-32-8-6-31(7-9-32)18-23-50-36-13-11-35(44)12-14-36;/h3-17,24-26H,18-23,27-28H2,1-2H3;1H.

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

3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 760.71 g/mol, XLogP of 9.40, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[[5-[(3-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 173483802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).