4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride

C43H42ClFN4O6 — CID 89123284

About 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride

4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride (PubChem CID 89123284) has the molecular formula C43H42ClFN4O6 and a molecular weight of 765.28 g/mol. Its IUPAC name is 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
• PubChem CID: 89123284
• Molecular Formula: C43H42ClFN4O6
• Molecular Weight: 765.28 g/mol
• Exact Mass: 764.28
• IUPAC Name: 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride
• SMILES: COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(OC)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1.Cl
• InChI: InChI=1S/C43H41FN4O6.ClH/c1-50-39-25-35(26-40(51-2)43(39)54-41-17-16-38(28-46-41)53-30-34-9-5-32(27-45)6-10-34)11-18-42(49)48-22-20-47(21-23-48)29-33-7-3-31(4-8-33)19-24-52-37-14-12-36(44)13-15-37;/h3-18,25-26,28H,19-24,29-30H2,1-2H3;1H/b18-11+
• InChIKey: ZGESYZUWPZSZCI-NWBUNABESA-N
• XLogP: 7.88
• TPSA: 106.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.28
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?

The IUPAC name of 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride (CID 89123284) is 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride.

What is the SMILES notation for 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?

The canonical SMILES for 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride is COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4ccc(F)cc4)cc3)CC2)cc(OC)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1.Cl.

What is the InChIKey of 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?

The InChIKey is ZGESYZUWPZSZCI-NWBUNABESA-N. The full InChI is InChI=1S/C43H41FN4O6.ClH/c1-50-39-25-35(26-40(51-2)43(39)54-41-17-16-38(28-46-41)53-30-34-9-5-32(27-45)6-10-34)11-18-42(49)48-22-20-47(21-23-48)29-33-7-3-31(4-8-33)19-24-52-37-14-12-36(44)13-15-37;/h3-18,25-26,28H,19-24,29-30H2,1-2H3;1H/b18-11+;.

What are the key properties of 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride?

4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride has a molecular weight of 765.28 g/mol, XLogP of 7.88, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-[(E)-3-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-3-pyridinyl]oxymethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 89123284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).