(E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one

C58H44N4O6 — CID 139039804

About (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one

(E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 139039804) has the molecular formula C58H44N4O6 and a molecular weight of 893.01 g/mol. Its IUPAC name is (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one
• PubChem CID: 139039804
• Molecular Formula: C58H44N4O6
• Molecular Weight: 893.01 g/mol
• Exact Mass: 892.33
• IUPAC Name: (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one
• SMILES: O=C(/C=C/c1cc(/C=C/C(=O)c2ccccn2)cc(OCc2ccccc2)c1)c1ccccn1.O=C(/C=C/c1cc(/C=C/C(=O)c2ccccn2)cc(OCc2ccccc2)c1)c1ccccn1
• InChI: InChI=1S/2C29H22N2O3/c2*32-28(26-10-4-6-16-30-26)14-12-23-18-24(13-15-29(33)27-11-5-7-17-31-27)20-25(19-23)34-21-22-8-2-1-3-9-22/h2*1-20H,21H2/b2*14-12+,15-13+
• InChIKey: BWCBBNFTLFFTRC-ZQUVHGGOSA-N
• XLogP: 11.70
• TPSA: 138.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.01
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one (CID 139039804) is (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one is O=C(/C=C/c1cc(/C=C/C(=O)c2ccccn2)cc(OCc2ccccc2)c1)c1ccccn1.O=C(/C=C/c1cc(/C=C/C(=O)c2ccccn2)cc(OCc2ccccc2)c1)c1ccccn1.

What is the InChIKey of (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one?

The InChIKey is BWCBBNFTLFFTRC-ZQUVHGGOSA-N. The full InChI is InChI=1S/2C29H22N2O3/c2*32-28(26-10-4-6-16-30-26)14-12-23-18-24(13-15-29(33)27-11-5-7-17-31-27)20-25(19-23)34-21-22-8-2-1-3-9-22/h2*1-20H,21H2/b2*14-12+,15-13+.

What are the key properties of (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one?

(E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 893.01 g/mol, XLogP of 11.70, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(E)-3-oxo-3-pyridin-2-ylprop-1-enyl]-5-phenylmethoxyphenyl]-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 139039804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).