methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate

C29H26N2O5 — CID 20602840

About methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate

methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate (PubChem CID 20602840) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
• PubChem CID: 20602840
• Molecular Formula: C29H26N2O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.18
• IUPAC Name: methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate
• SMILES: C/C=C/COc1ccc2cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)OC)cn3)ccc2c1
• InChI: InChI=1S/C29H26N2O5/c1-3-4-15-35-23-12-10-22-18-24(13-11-21(22)17-23)36-28-14-9-20(19-30-28)16-27(32)31-26-8-6-5-7-25(26)29(33)34-2/h3-14,17-19H,15-16H2,1-2H3,(H,31,32)/b4-3+
• InChIKey: NMGFVFJZPVBSCH-ONEGZZNKSA-N
• XLogP: 5.95
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate (CID 20602840) is methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate is C/C=C/COc1ccc2cc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)OC)cn3)ccc2c1.

What is the InChIKey of methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate?

The InChIKey is NMGFVFJZPVBSCH-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-3-4-15-35-23-12-10-22-18-24(13-11-21(22)17-23)36-28-14-9-20(19-30-28)16-27(32)31-26-8-6-5-7-25(26)29(33)34-2/h3-14,17-19H,15-16H2,1-2H3,(H,31,32)/b4-3+.

What are the key properties of methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate?

methyl 2-[[2-[6-[6-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate has a molecular weight of 482.54 g/mol, XLogP of 5.95, 9 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-[(E)-but-2-enoxy]naphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoate is sourced from PubChem (CID 20602840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).