ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate

C29H26F2N6O7 — CID 135990688

About ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate

ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate (PubChem CID 135990688) has the molecular formula C29H26F2N6O7 and a molecular weight of 608.56 g/mol. Its IUPAC name is ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate
• PubChem CID: 135990688
• Molecular Formula: C29H26F2N6O7
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.18
• IUPAC Name: ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N/C(N)=N/[H])c3)c(F)c(Oc3ccc(C(=O)OCC)cc3OC)c2F)c1
• InChI: InChI=1S/C29H26F2N6O7/c1-3-41-28(39)15-8-10-19(21(12-15)40-2)43-24-22(30)26(42-17-6-4-5-16(13-17)36-29(34)35)37-27(23(24)31)44-20-11-14(25(32)33)7-9-18(20)38/h4-13,38H,3H2,1-2H3,(H3,32,33)(H4,34,35,36)
• InChIKey: GUSQFVNIMUBEKE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 208.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate?

The IUPAC name of ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate (CID 135990688) is ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate.

What is the SMILES notation for ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate?

The canonical SMILES for ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N/C(N)=N/[H])c3)c(F)c(Oc3ccc(C(=O)OCC)cc3OC)c2F)c1.

What is the InChIKey of ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate?

The InChIKey is GUSQFVNIMUBEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O7/c1-3-41-28(39)15-8-10-19(21(12-15)40-2)43-24-22(30)26(42-17-6-4-5-16(13-17)36-29(34)35)37-27(23(24)31)44-20-11-14(25(32)33)7-9-18(20)38/h4-13,38H,3H2,1-2H3,(H3,32,33)(H4,34,35,36).

What are the key properties of ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate?

ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate has a molecular weight of 608.56 g/mol, XLogP of 5.22, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate is sourced from PubChem (CID 135990688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).