methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate

C44H34F2N4O6 — CID 70108139

About methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate

methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate (PubChem CID 70108139) has the molecular formula C44H34F2N4O6 and a molecular weight of 752.77 g/mol. Its IUPAC name is methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate
• PubChem CID: 70108139
• Molecular Formula: C44H34F2N4O6
• Molecular Weight: 752.77 g/mol
• Exact Mass: 752.24
• IUPAC Name: methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate
• SMILES: COC(=O)C1(Oc2c(F)c(Oc3cc(C#N)ccc3OCc3ccccc3)nc(Oc3ccccc3C3NCCN3C)c2F)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C44H34F2N4O6/c1-50-23-22-48-40(50)31-16-8-11-19-34(31)54-41-37(45)39(56-44(43(51)52-2)32-17-9-6-14-29(32)30-15-7-10-18-33(30)44)38(46)42(49-41)55-36-24-28(25-47)20-21-35(36)53-26-27-12-4-3-5-13-27/h3-21,24,40,48H,22-23,26H2,1-2H3
• InChIKey: YMCPREYAVGYKIC-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 115.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.77
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate?

The IUPAC name of methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate (CID 70108139) is methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate.

What is the SMILES notation for methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate?

The canonical SMILES for methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate is COC(=O)C1(Oc2c(F)c(Oc3cc(C#N)ccc3OCc3ccccc3)nc(Oc3ccccc3C3NCCN3C)c2F)c2ccccc2-c2ccccc21.

What is the InChIKey of methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate?

The InChIKey is YMCPREYAVGYKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F2N4O6/c1-50-23-22-48-40(50)31-16-8-11-19-34(31)54-41-37(45)39(56-44(43(51)52-2)32-17-9-6-14-29(32)30-15-7-10-18-33(30)44)38(46)42(49-41)55-36-24-28(25-47)20-21-35(36)53-26-27-12-4-3-5-13-27/h3-21,24,40,48H,22-23,26H2,1-2H3.

What are the key properties of methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate?

methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate has a molecular weight of 752.77 g/mol, XLogP of 8.40, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]fluorene-9-carboxylate is sourced from PubChem (CID 70108139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).