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

C44H46FN3O5 — CID 53361689

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

(E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one (PubChem CID 53361689) has the molecular formula C44H46FN3O5 and a molecular weight of 715.87 g/mol. Its IUPAC name is (E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]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: (E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one
• PubChem CID: 53361689
• Molecular Formula: C44H46FN3O5
• Molecular Weight: 715.87 g/mol
• Exact Mass: 715.34
• IUPAC Name: (E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]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=C/C(=O)N4CCN(Cc5ccc(CC(C)Oc6ccc(F)cc6)cc5)CC4)cc3C)nc2)cc1
• InChI: InChI=1S/C44H46FN3O5/c1-31-25-37(26-32(2)44(31)53-42-19-18-41(28-46-42)51-30-36-9-14-39(50-4)15-10-36)11-20-43(49)48-23-21-47(22-24-48)29-35-7-5-34(6-8-35)27-33(3)52-40-16-12-38(45)13-17-40/h5-20,25-26,28,33H,21-24,27,29-30H2,1-4H3/b20-11+
• InChIKey: KXBNEOGHMNWEIX-RGVLZGJSSA-N
• XLogP: 8.59
• 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	715.87
LogP ≤ 5	8.59
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 (E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]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 (E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]prop-2-en-1-one (CID 53361689) is (E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]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 (E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]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 (E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]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=C/C(=O)N4CCN(Cc5ccc(CC(C)Oc6ccc(F)cc6)cc5)CC4)cc3C)nc2)cc1.

What is the InChIKey of (E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]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 KXBNEOGHMNWEIX-RGVLZGJSSA-N. The full InChI is InChI=1S/C44H46FN3O5/c1-31-25-37(26-32(2)44(31)53-42-19-18-41(28-46-42)51-30-36-9-14-39(50-4)15-10-36)11-20-43(49)48-23-21-47(22-24-48)29-35-7-5-34(6-8-35)27-33(3)52-40-16-12-38(45)13-17-40/h5-20,25-26,28,33H,21-24,27,29-30H2,1-4H3/b20-11+.

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

(E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]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 715.87 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[4-[2-(4-fluorophenoxy)propyl]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 53361689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).