tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate

C33H36N2O5 — CID 20602861

About tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate

tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate (PubChem CID 20602861) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate
• PubChem CID: 20602861
• Molecular Formula: C33H36N2O5
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.26
• IUPAC Name: tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate
• SMILES: CCC(CC)Oc1ccc2cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)OC(C)(C)C)cn3)ccc2c1
• InChI: InChI=1S/C33H36N2O5/c1-6-25(7-2)38-26-15-13-24-20-27(16-14-23(24)19-26)39-31-17-12-22(21-34-31)18-30(36)35-29-11-9-8-10-28(29)32(37)40-33(3,4)5/h8-17,19-21,25H,6-7,18H2,1-5H3,(H,35,36)
• InChIKey: LSOSUXKKXXZECS-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate?

The IUPAC name of tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate (CID 20602861) is tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate.

What is the SMILES notation for tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate?

The canonical SMILES for tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate is CCC(CC)Oc1ccc2cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)OC(C)(C)C)cn3)ccc2c1.

What is the InChIKey of tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate?

The InChIKey is LSOSUXKKXXZECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O5/c1-6-25(7-2)38-26-15-13-24-20-27(16-14-23(24)19-26)39-31-17-12-22(21-34-31)18-30(36)35-29-11-9-8-10-28(29)32(37)40-33(3,4)5/h8-17,19-21,25H,6-7,18H2,1-5H3,(H,35,36).

What are the key properties of tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate?

tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate has a molecular weight of 540.66 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoate is sourced from PubChem (CID 20602861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).