ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate

C33H29F2N5O6 — CID 135992464

About ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate

ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate (PubChem CID 135992464) has the molecular formula C33H29F2N5O6 and a molecular weight of 629.62 g/mol. Its IUPAC name is ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate
• PubChem CID: 135992464
• Molecular Formula: C33H29F2N5O6
• Molecular Weight: 629.62 g/mol
• Exact Mass: 629.21
• IUPAC Name: ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(Oc3ccc(C=CC(=O)OCC)cc3)c2F)c1
• InChI: InChI=1S/C33H29F2N5O6/c1-3-43-26(42)14-9-19-7-11-22(12-8-19)44-29-27(34)32(45-23-6-4-5-21(17-23)31-38-15-16-40(31)2)39-33(28(29)35)46-25-18-20(30(36)37)10-13-24(25)41/h4-14,17-18,41H,3,15-16H2,1-2H3,(H3,36,37)
• InChIKey: UFTSOGKDBHCVLA-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 152.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate?

The IUPAC name of ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate (CID 135992464) is ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate?

The canonical SMILES for ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(Oc3ccc(C=CC(=O)OCC)cc3)c2F)c1.

What is the InChIKey of ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate?

The InChIKey is UFTSOGKDBHCVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N5O6/c1-3-43-26(42)14-9-19-7-11-22(12-8-19)44-29-27(34)32(45-23-6-4-5-21(17-23)31-38-15-16-40(31)2)39-33(28(29)35)46-25-18-20(30(36)37)10-13-24(25)41/h4-14,17-18,41H,3,15-16H2,1-2H3,(H3,36,37).

What are the key properties of ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate?

ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate has a molecular weight of 629.62 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 135992464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).