ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate

C32H28F2N4O7 — CID 135819680

About ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate (PubChem CID 135819680) has the molecular formula C32H28F2N4O7 and a molecular weight of 618.59 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate
• PubChem CID: 135819680
• Molecular Formula: C32H28F2N4O7
• Molecular Weight: 618.59 g/mol
• Exact Mass: 618.19
• IUPAC Name: ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(Oc3ccc(/C=C/C(=O)OCC)cc3)c2F)c1
• InChI: InChI=1S/C32H28F2N4O7/c1-4-42-25(40)15-10-18-8-12-21(13-9-18)43-28-26(33)30(44-22-7-5-6-20(16-22)32(41)38(2)3)37-31(27(28)34)45-24-17-19(29(35)36)11-14-23(24)39/h5-17,39H,4H2,1-3H3,(H3,35,36)/b15-10+
• InChIKey: ZPXGHWLJCMFMKG-XNTDXEJSSA-N
• XLogP: 6.00
• TPSA: 157.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate (CID 135819680) is ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(Oc3ccc(/C=C/C(=O)OCC)cc3)c2F)c1.

What is the InChIKey of ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate?

The InChIKey is ZPXGHWLJCMFMKG-XNTDXEJSSA-N. The full InChI is InChI=1S/C32H28F2N4O7/c1-4-42-25(40)15-10-18-8-12-21(13-9-18)43-28-26(33)30(44-22-7-5-6-20(16-22)32(41)38(2)3)37-31(27(28)34)45-24-17-19(29(35)36)11-14-23(24)39/h5-17,39H,4H2,1-3H3,(H3,35,36)/b15-10+.

What are the key properties of ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate?

ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate has a molecular weight of 618.59 g/mol, XLogP of 6.00, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 135819680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).