4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile

C41H39N3O5 — CID 154968476

About 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile

4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile (PubChem CID 154968476) has the molecular formula C41H39N3O5 and a molecular weight of 653.78 g/mol. Its IUPAC name is 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile
• PubChem CID: 154968476
• Molecular Formula: C41H39N3O5
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.29
• IUPAC Name: 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile
• SMILES: C=CC(=O)N1CCC(Oc2ccc(/C=C/C(=O)N3CCC(Oc4cccc(-c5ccc(O)cc5)c4)CC3)c(-c3ccc(C#N)cc3)c2)CC1
• InChI: InChI=1S/C41H39N3O5/c1-2-40(46)43-22-18-36(19-23-43)49-38-16-12-32(39(27-38)31-8-6-29(28-42)7-9-31)13-17-41(47)44-24-20-35(21-25-44)48-37-5-3-4-33(26-37)30-10-14-34(45)15-11-30/h2-17,26-27,35-36,45H,1,18-25H2/b17-13+
• InChIKey: QOEZWDLNOXDPCA-GHRIWEEISA-N
• XLogP: 7.24
• TPSA: 103.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	7.24
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 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile?

The IUPAC name of 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile (CID 154968476) is 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile.

What is the SMILES notation for 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile?

The canonical SMILES for 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile is C=CC(=O)N1CCC(Oc2ccc(/C=C/C(=O)N3CCC(Oc4cccc(-c5ccc(O)cc5)c4)CC3)c(-c3ccc(C#N)cc3)c2)CC1.

What is the InChIKey of 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile?

The InChIKey is QOEZWDLNOXDPCA-GHRIWEEISA-N. The full InChI is InChI=1S/C41H39N3O5/c1-2-40(46)43-22-18-36(19-23-43)49-38-16-12-32(39(27-38)31-8-6-29(28-42)7-9-31)13-17-41(47)44-24-20-35(21-25-44)48-37-5-3-4-33(26-37)30-10-14-34(45)15-11-30/h2-17,26-27,35-36,45H,1,18-25H2/b17-13+.

What are the key properties of 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile?

4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile has a molecular weight of 653.78 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-3-[4-[3-(4-hydroxyphenyl)phenoxy]piperidin-1-yl]-3-oxoprop-1-enyl]-5-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]benzonitrile is sourced from PubChem (CID 154968476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).