[6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate

C39H36F2N4O10 — CID 23442197

About [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate

[6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate (PubChem CID 23442197) has the molecular formula C39H36F2N4O10 and a molecular weight of 758.73 g/mol. Its IUPAC name is [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate.

Molecular Properties

• Compound Name: [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
• PubChem CID: 23442197
• Molecular Formula: C39H36F2N4O10
• Molecular Weight: 758.73 g/mol
• Exact Mass: 758.24
• IUPAC Name: [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
• SMILES: COC(=O)OCC1OC2OC(C)(C)OC2C1Oc1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F
• InChI: InChI=1S/C39H36F2N4O10/c1-39(2)54-33-31(28(52-37(33)55-39)21-49-38(46)47-4)53-32-29(40)35(50-25-12-8-11-24(18-25)34-43-15-16-45(34)3)44-36(30(32)41)51-27-17-23(19-42)13-14-26(27)48-20-22-9-6-5-7-10-22/h5-14,17-18,28,31,33,37H,15-16,20-21H2,1-4H3
• InChIKey: WSICXSIYQNINHH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 152.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.73
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate?

The IUPAC name of [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate (CID 23442197) is [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate.

What is the SMILES notation for [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate?

The canonical SMILES for [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate is COC(=O)OCC1OC2OC(C)(C)OC2C1Oc1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F.

What is the InChIKey of [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate?

The InChIKey is WSICXSIYQNINHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F2N4O10/c1-39(2)54-33-31(28(52-37(33)55-39)21-49-38(46)47-4)53-32-29(40)35(50-25-12-8-11-24(18-25)34-43-15-16-45(34)3)44-36(30(32)41)51-27-17-23(19-42)13-14-26(27)48-20-22-9-6-5-7-10-22/h5-14,17-18,28,31,33,37H,15-16,20-21H2,1-4H3.

What are the key properties of [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate?

[6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate has a molecular weight of 758.73 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate is sourced from PubChem (CID 23442197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).