methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate

C33H27FN2O5 — CID 20602823

About methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate

methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate (PubChem CID 20602823) has the molecular formula C33H27FN2O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
• PubChem CID: 20602823
• Molecular Formula: C33H27FN2O5
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.19
• IUPAC Name: methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc3cc(OCCc4ccc(F)cc4)ccc3c2)nc1
• InChI: InChI=1S/C33H27FN2O5/c1-39-33(38)29-4-2-3-5-30(29)36-31(37)18-23-8-15-32(35-21-23)41-28-14-10-24-19-27(13-9-25(24)20-28)40-17-16-22-6-11-26(34)12-7-22/h2-15,19-21H,16-18H2,1H3,(H,36,37)
• InChIKey: NLCDQNHDNUCXEO-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate (CID 20602823) is methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc3cc(OCCc4ccc(F)cc4)ccc3c2)nc1.

What is the InChIKey of methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate?

The InChIKey is NLCDQNHDNUCXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN2O5/c1-39-33(38)29-4-2-3-5-30(29)36-31(37)18-23-8-15-32(35-21-23)41-28-14-10-24-19-27(13-9-25(24)20-28)40-17-16-22-6-11-26(34)12-7-22/h2-15,19-21H,16-18H2,1H3,(H,36,37).

What are the key properties of methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate?

methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate has a molecular weight of 550.59 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[6-[6-[2-(4-fluorophenyl)ethoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate is sourced from PubChem (CID 20602823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).