(E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one

C56H55N7O7 — CID 170242688

About (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one

(E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one (PubChem CID 170242688) has the molecular formula C56H55N7O7 and a molecular weight of 938.10 g/mol. Its IUPAC name is (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one
• PubChem CID: 170242688
• Molecular Formula: C56H55N7O7
• Molecular Weight: 938.10 g/mol
• Exact Mass: 937.42
• IUPAC Name: (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2ccc(/C=C/C(=O)N3CCC(Oc4ccc(/C=C/C(=O)N5CCC(Oc6cccc(-c7cccc(O)c7)c6)CC5)c(-c5ccncn5)c4)CC3)c(-c3ccnnc3)c2)CC1
• InChI: InChI=1S/C56H55N7O7/c1-2-54(65)61-27-19-46(20-28-61)69-49-13-9-39(51(35-49)43-17-26-59-60-37-43)11-15-55(66)62-31-23-47(24-32-62)70-50-14-10-40(52(36-50)53-18-25-57-38-58-53)12-16-56(67)63-29-21-45(22-30-63)68-48-8-4-6-42(34-48)41-5-3-7-44(64)33-41/h2-18,25-26,33-38,45-47,64H,1,19-24,27-32H2/b15-11+,16-12+
• InChIKey: ZRGVCPPIMZECDI-JOBJLJCHSA-N
• XLogP: 8.70
• TPSA: 160.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.10
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one (CID 170242688) is (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc(/C=C/C(=O)N3CCC(Oc4ccc(/C=C/C(=O)N5CCC(Oc6cccc(-c7cccc(O)c7)c6)CC5)c(-c5ccncn5)c4)CC3)c(-c3ccnnc3)c2)CC1.

What is the InChIKey of (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one?

The InChIKey is ZRGVCPPIMZECDI-JOBJLJCHSA-N. The full InChI is InChI=1S/C56H55N7O7/c1-2-54(65)61-27-19-46(20-28-61)69-49-13-9-39(51(35-49)43-17-26-59-60-37-43)11-15-55(66)62-31-23-47(24-32-62)70-50-14-10-40(52(36-50)53-18-25-57-38-58-53)12-16-56(67)63-29-21-45(22-30-63)68-48-8-4-6-42(34-48)41-5-3-7-44(64)33-41/h2-18,25-26,33-38,45-47,64H,1,19-24,27-32H2/b15-11+,16-12+.

What are the key properties of (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one?

(E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one has a molecular weight of 938.10 g/mol, XLogP of 8.70, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[4-[(E)-3-[4-[3-(3-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-3-pyrimidin-4-ylphenoxy]piperidin-1-yl]-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxy-2-pyridazin-4-ylphenyl]prop-2-en-1-one is sourced from PubChem (CID 170242688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).