methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate

C40H40F2N4O6 — CID 70108505

About methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate

methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate (PubChem CID 70108505) has the molecular formula C40H40F2N4O6 and a molecular weight of 710.78 g/mol. Its IUPAC name is methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate
• PubChem CID: 70108505
• Molecular Formula: C40H40F2N4O6
• Molecular Weight: 710.78 g/mol
• Exact Mass: 710.29
• IUPAC Name: methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate
• SMILES: C=CC1(Oc2c(F)c(Oc3cc(C#N)ccc3OCc3ccccc3)nc(Oc3ccccc3C3NCCN3C)c2F)CCCCC1(C)C(=O)OC
• InChI: InChI=1S/C40H40F2N4O6/c1-5-40(20-12-11-19-39(40,2)38(47)48-4)52-34-32(41)36(50-29-16-10-9-15-28(29)35-44-21-22-46(35)3)45-37(33(34)42)51-31-23-27(24-43)17-18-30(31)49-25-26-13-7-6-8-14-26/h5-10,13-18,23,35,44H,1,11-12,19-22,25H2,2-4H3
• InChIKey: VAQYPFKNCYDVOQ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 115.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.78
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate?

The IUPAC name of methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate (CID 70108505) is methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate?

The canonical SMILES for methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate is C=CC1(Oc2c(F)c(Oc3cc(C#N)ccc3OCc3ccccc3)nc(Oc3ccccc3C3NCCN3C)c2F)CCCCC1(C)C(=O)OC.

What is the InChIKey of methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate?

The InChIKey is VAQYPFKNCYDVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N4O6/c1-5-40(20-12-11-19-39(40,2)38(47)48-4)52-34-32(41)36(50-29-16-10-9-15-28(29)35-44-21-22-46(35)3)45-37(33(34)42)51-31-23-27(24-43)17-18-30(31)49-25-26-13-7-6-8-14-26/h5-10,13-18,23,35,44H,1,11-12,19-22,25H2,2-4H3.

What are the key properties of methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate?

methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate has a molecular weight of 710.78 g/mol, XLogP of 7.99, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]-2-ethenyl-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 70108505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).