5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine

C33H35F2N3O8 — CID 134481404

About 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine

5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine (PubChem CID 134481404) has the molecular formula C33H35F2N3O8 and a molecular weight of 639.65 g/mol. Its IUPAC name is 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine.

Molecular Properties

• Compound Name: 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine
• PubChem CID: 134481404
• Molecular Formula: C33H35F2N3O8
• Molecular Weight: 639.65 g/mol
• Exact Mass: 639.24
• IUPAC Name: 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine
• SMILES: O=[N+]([O-])c1ccncc1-c1ccc(-c2ccc(OCCOCCOCCOCCOCCOCc3ccccc3)nc2)c(F)c1F
• InChI: InChI=1S/C33H35F2N3O8/c34-32-27(7-8-28(33(32)35)29-23-36-11-10-30(29)38(39)40)26-6-9-31(37-22-26)46-21-20-44-17-16-42-13-12-41-14-15-43-18-19-45-24-25-4-2-1-3-5-25/h1-11,22-23H,12-21,24H2
• InChIKey: KBDPXWDPHRLDJQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 124.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine?

The IUPAC name of 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine (CID 134481404) is 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine.

What is the SMILES notation for 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine?

The canonical SMILES for 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine is O=[N+]([O-])c1ccncc1-c1ccc(-c2ccc(OCCOCCOCCOCCOCCOCc3ccccc3)nc2)c(F)c1F.

What is the InChIKey of 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine?

The InChIKey is KBDPXWDPHRLDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O8/c34-32-27(7-8-28(33(32)35)29-23-36-11-10-30(29)38(39)40)26-6-9-31(37-22-26)46-21-20-44-17-16-42-13-12-41-14-15-43-18-19-45-24-25-4-2-1-3-5-25/h1-11,22-23H,12-21,24H2.

What are the key properties of 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine?

5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine has a molecular weight of 639.65 g/mol, XLogP of 5.66, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,3-difluoro-4-(4-nitro-3-pyridinyl)phenyl]-2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pyridine is sourced from PubChem (CID 134481404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).