2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

C27H19F5N2O5 — CID 20602370

About 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602370) has the molecular formula C27H19F5N2O5 and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602370
• Molecular Formula: C27H19F5N2O5
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.12
• IUPAC Name: 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc3cc(OCC(F)(F)C(F)(F)F)ccc3c2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C27H19F5N2O5/c28-26(29,27(30,31)32)15-38-19-8-6-18-13-20(9-7-17(18)12-19)39-24-10-5-16(14-33-24)11-23(35)34-22-4-2-1-3-21(22)25(36)37/h1-10,12-14H,11,15H2,(H,34,35)(H,36,37)
• InChIKey: IXZCIEKLYWXHHK-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602370) is 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc3cc(OCC(F)(F)C(F)(F)F)ccc3c2)nc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is IXZCIEKLYWXHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N2O5/c28-26(29,27(30,31)32)15-38-19-8-6-18-13-20(9-7-17(18)12-19)39-24-10-5-16(14-33-24)11-23(35)34-22-4-2-1-3-21(22)25(36)37/h1-10,12-14H,11,15H2,(H,34,35)(H,36,37).

What are the key properties of 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 546.45 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[6-(2,2,3,3,3-pentafluoropropoxy)naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).