1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one

C34H34FN3O4 — CID 123721294

About 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one

1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one (PubChem CID 123721294) has the molecular formula C34H34FN3O4 and a molecular weight of 567.66 g/mol. Its IUPAC name is 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one
• PubChem CID: 123721294
• Molecular Formula: C34H34FN3O4
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.25
• IUPAC Name: 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one
• SMILES: Cc1cc(Oc2ccc(O)cn2)ccc1C=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1
• InChI: InChI=1S/C34H34FN3O4/c1-25-22-32(42-33-14-10-30(39)23-36-33)11-6-28(25)7-15-34(40)38-19-17-37(18-20-38)24-27-4-2-26(3-5-27)16-21-41-31-12-8-29(35)9-13-31/h2-15,22-23,39H,16-21,24H2,1H3
• InChIKey: UUCXVSXOWWKFCJ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
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 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one (CID 123721294) is 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one is Cc1cc(Oc2ccc(O)cn2)ccc1C=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(F)cc3)cc2)CC1.

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

The InChIKey is UUCXVSXOWWKFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O4/c1-25-22-32(42-33-14-10-30(39)23-36-33)11-6-28(25)7-15-34(40)38-19-17-37(18-20-38)24-27-4-2-26(3-5-27)16-21-41-31-12-8-29(35)9-13-31/h2-15,22-23,39H,16-21,24H2,1H3.

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

1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one has a molecular weight of 567.66 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-(4-fluorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[(5-hydroxy-2-pyridinyl)oxy]-2-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 123721294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).