4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile

C28H25F3N2O7 — CID 23442205

IUPAC4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile
SMILESCOC1OC(COc2c(F)c(F)nc(Oc3cc(C#N)ccc3OCc3ccccc3)c2F)C2OC(C)(C)OC12
InChIInChI=1S/C28H25F3N2O7/c1-28(2)39-22-19(38-27(34-3)24(22)40-28)14-36-23-20(29)25(31)33-26(21(23)30)37-18-11-16(12-32)9-10-17(18)35-13-15-7-5-4-6-8-15/h4-11,19,22,24,27H,13-14H2,1-3H3
InChIKeyZTSAPUIFZDYZLQ-UHFFFAOYSA-N
MW558.51 g/mol
LogP5.01
Rot. Bonds9

About 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile

4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile (PubChem CID 23442205) has the molecular formula C28H25F3N2O7 and a molecular weight of 558.51 g/mol. Its IUPAC name is 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile.

Molecular Properties

Compound Name4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile
PubChem CID23442205
Molecular FormulaC28H25F3N2O7
Molecular Weight558.51 g/mol
Exact Mass558.16
IUPAC Name4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile
SMILESCOC1OC(COc2c(F)c(F)nc(Oc3cc(C#N)ccc3OCc3ccccc3)c2F)C2OC(C)(C)OC12
InChIInChI=1S/C28H25F3N2O7/c1-28(2)39-22-19(38-27(34-3)24(22)40-28)14-36-23-20(29)25(31)33-26(21(23)30)37-18-11-16(12-32)9-10-17(18)35-13-15-7-5-4-6-8-15/h4-11,19,22,24,27H,13-14H2,1-3H3
InChIKeyZTSAPUIFZDYZLQ-UHFFFAOYSA-N
XLogP5.01
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile?
The IUPAC name of 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile (CID 23442205) is 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile.
What is the SMILES notation for 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile?
The canonical SMILES for 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile is COC1OC(COc2c(F)c(F)nc(Oc3cc(C#N)ccc3OCc3ccccc3)c2F)C2OC(C)(C)OC12.
What is the InChIKey of 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile?
The InChIKey is ZTSAPUIFZDYZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O7/c1-28(2)39-22-19(38-27(34-3)24(22)40-28)14-36-23-20(29)25(31)33-26(21(23)30)37-18-11-16(12-32)9-10-17(18)35-13-15-7-5-4-6-8-15/h4-11,19,22,24,27H,13-14H2,1-3H3.
What are the key properties of 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile?
4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile has a molecular weight of 558.51 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-3-[[3,5,6-trifluoro-4-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methoxy]-2-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 23442205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).