4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one

C41H50N2O4 — CID 140678940

About 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one

4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one (PubChem CID 140678940) has the molecular formula C41H50N2O4 and a molecular weight of 634.86 g/mol. Its IUPAC name is 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one.

Molecular Properties

• Compound Name: 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one
• PubChem CID: 140678940
• Molecular Formula: C41H50N2O4
• Molecular Weight: 634.86 g/mol
• Exact Mass: 634.38
• IUPAC Name: 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one
• SMILES: CC(=O)C=C(O)CCCCCCCCCc1ccnc(-c2cccc(CCOCCOCCc3cccc(-c4ccccn4)c3)c2)c1
• InChI: InChI=1S/C41H50N2O4/c1-33(44)29-39(45)18-8-6-4-2-3-5-7-13-34-20-24-43-41(32-34)38-17-12-15-36(31-38)22-26-47-28-27-46-25-21-35-14-11-16-37(30-35)40-19-9-10-23-42-40/h9-12,14-17,19-20,23-24,29-32,45H,2-8,13,18,21-22,25-28H2,1H3
• InChIKey: IMHGJLQFTZBETK-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 81.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.86
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one?

The IUPAC name of 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one (CID 140678940) is 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one.

What is the SMILES notation for 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one?

The canonical SMILES for 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one is CC(=O)C=C(O)CCCCCCCCCc1ccnc(-c2cccc(CCOCCOCCc3cccc(-c4ccccn4)c3)c2)c1.

What is the InChIKey of 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one?

The InChIKey is IMHGJLQFTZBETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N2O4/c1-33(44)29-39(45)18-8-6-4-2-3-5-7-13-34-20-24-43-41(32-34)38-17-12-15-36(31-38)22-26-47-28-27-46-25-21-35-14-11-16-37(30-35)40-19-9-10-23-42-40/h9-12,14-17,19-20,23-24,29-32,45H,2-8,13,18,21-22,25-28H2,1H3.

What are the key properties of 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one?

4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one has a molecular weight of 634.86 g/mol, XLogP of 9.32, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one is sourced from PubChem (CID 140678940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).