1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one

C44H44FN3O5 — CID 173484052

About 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one

1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one (PubChem CID 173484052) has the molecular formula C44H44FN3O5 and a molecular weight of 713.85 g/mol. Its IUPAC name is 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one
• PubChem CID: 173484052
• Molecular Formula: C44H44FN3O5
• Molecular Weight: 713.85 g/mol
• Exact Mass: 713.33
• IUPAC Name: 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one
• SMILES: COc1ccc(COc2ccc(Oc3c(C)cc(C=CC(=O)N4CCN(Cc5ccc(C=CCOc6ccc(F)cc6)cc5)CC4)cc3C)nc2)cc1
• InChI: InChI=1S/C44H44FN3O5/c1-32-27-37(28-33(2)44(32)53-42-20-19-41(29-46-42)52-31-36-10-15-39(50-3)16-11-36)12-21-43(49)48-24-22-47(23-25-48)30-35-8-6-34(7-9-35)5-4-26-51-40-17-13-38(45)14-18-40/h4-21,27-29H,22-26,30-31H2,1-3H3
• InChIKey: XTHLRZVYSWYHOV-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.85
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one (CID 173484052) is 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one is COc1ccc(COc2ccc(Oc3c(C)cc(C=CC(=O)N4CCN(Cc5ccc(C=CCOc6ccc(F)cc6)cc5)CC4)cc3C)nc2)cc1.

What is the InChIKey of 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one?

The InChIKey is XTHLRZVYSWYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44FN3O5/c1-32-27-37(28-33(2)44(32)53-42-20-19-41(29-46-42)52-31-36-10-15-39(50-3)16-11-36)12-21-43(49)48-24-22-47(23-25-48)30-35-8-6-34(7-9-35)5-4-26-51-40-17-13-38(45)14-18-40/h4-21,27-29H,22-26,30-31H2,1-3H3.

What are the key properties of 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one?

1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one has a molecular weight of 713.85 g/mol, XLogP of 8.67, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[3-(4-fluorophenoxy)prop-1-enyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one is sourced from PubChem (CID 173484052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).