11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid

C46H50N6O6 — CID 59993690

About 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid

11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid (PubChem CID 59993690) has the molecular formula C46H50N6O6 and a molecular weight of 782.94 g/mol. Its IUPAC name is 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid.

Molecular Properties

• Compound Name: 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid
• PubChem CID: 59993690
• Molecular Formula: C46H50N6O6
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.38
• IUPAC Name: 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid
• SMILES: O=C(O)CCCCCCCCCCOCC(COc1ccnc(-c2ccccn2)c1)(COc1ccnc(-c2ccccn2)c1)COc1ccnc(-c2ccccn2)c1
• InChI: InChI=1S/C46H50N6O6/c53-45(54)18-7-5-3-1-2-4-6-14-28-55-32-46(33-56-36-19-25-50-42(29-36)39-15-8-11-22-47-39,34-57-37-20-26-51-43(30-37)40-16-9-12-23-48-40)35-58-38-21-27-52-44(31-38)41-17-10-13-24-49-41/h8-13,15-17,19-27,29-31H,1-7,14,18,28,32-35H2,(H,53,54)
• InChIKey: ZEZBFSMMDJBETD-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 151.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid?

The IUPAC name of 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid (CID 59993690) is 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid.

What is the SMILES notation for 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid?

The canonical SMILES for 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid is O=C(O)CCCCCCCCCCOCC(COc1ccnc(-c2ccccn2)c1)(COc1ccnc(-c2ccccn2)c1)COc1ccnc(-c2ccccn2)c1.

What is the InChIKey of 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid?

The InChIKey is ZEZBFSMMDJBETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N6O6/c53-45(54)18-7-5-3-1-2-4-6-14-28-55-32-46(33-56-36-19-25-50-42(29-36)39-15-8-11-22-47-39,34-57-37-20-26-51-43(30-37)40-16-9-12-23-48-40)35-58-38-21-27-52-44(31-38)41-17-10-13-24-49-41/h8-13,15-17,19-27,29-31H,1-7,14,18,28,32-35H2,(H,53,54).

What are the key properties of 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid?

11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid has a molecular weight of 782.94 g/mol, XLogP of 9.19, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[(2-pyridin-2-yl-4-pyridinyl)oxy]-2,2-bis[(2-pyridin-2-yl-4-pyridinyl)oxymethyl]propoxy]undecanoic acid is sourced from PubChem (CID 59993690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).