3-[3-chloro-4-[[5-[(3-fluoro-5-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 67353140

About 3-[3-chloro-4-[[5-[(3-fluoro-5-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-5-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 67353140) 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-5-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-5-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: 67353140
• Molecular Formula: C42H41Cl2F2N3O4
• Molecular Weight: 760.71 g/mol
• Exact Mass: 759.24
• IUPAC Name: 3-[3-chloro-4-[[5-[(3-fluoro-5-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(F)cc(COc2ccc(Oc3c(C)cc(C=CC(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)cc3Cl)nc2)c1.Cl
• InChI: InChI=1S/C42H40ClF2N3O4.ClH/c1-29-21-34(24-36(45)22-29)28-51-38-12-13-40(46-26-38)52-42-30(2)23-33(25-39(42)43)7-14-41(49)48-18-16-47(17-19-48)27-32-5-3-31(4-6-32)15-20-50-37-10-8-35(44)9-11-37;/h3-14,21-26H,15-20,27-28H2,1-2H3;1H
• InChIKey: VJTSFNSOOTUQKT-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-5-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-5-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 67353140) is 3-[3-chloro-4-[[5-[(3-fluoro-5-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-5-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-5-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(F)cc(COc2ccc(Oc3c(C)cc(C=CC(=O)N4CCN(Cc5ccc(CCOc6ccc(F)cc6)cc5)CC4)cc3Cl)nc2)c1.Cl.

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

What are the key properties of 3-[3-chloro-4-[[5-[(3-fluoro-5-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-5-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-5-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 67353140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).