4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine

C43H30F8I2N4O5 — CID 157330326

IUPAC4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine
SMILESC.CCOC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1.II.N#Cc1ccc(Oc2ccc(C(F)(F)C(=O)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C22H16F4N2O3.C20H10F4N2O2.CH4.I2/c1-2-30-22(29,18-9-5-15(23)11-19(18)24)21(25,26)20-10-8-17(13-28-20)31-16-6-3-14(12-27)4-7-16;21-13-3-7-16(17(22)9-13)19(27)20(23,24)18-8-6-15(11-26-18)28-14-4-1-12(10-25)2-5-14;;1-2/h3-11,13,29H,2H2,1H3;1-9,11H;1H4;
InChIKeyBFFCTIPXPGZQGX-UHFFFAOYSA-N
MW1088.53 g/mol
LogP12.40
Rot. Bonds12

About 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine

4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine (PubChem CID 157330326) has the molecular formula C43H30F8I2N4O5 and a molecular weight of 1088.53 g/mol. Its IUPAC name is 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine.

Molecular Properties

Compound Name4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine
PubChem CID157330326
Molecular FormulaC43H30F8I2N4O5
Molecular Weight1088.53 g/mol
Exact Mass1088.02
IUPAC Name4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine
SMILESC.CCOC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1.II.N#Cc1ccc(Oc2ccc(C(F)(F)C(=O)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C22H16F4N2O3.C20H10F4N2O2.CH4.I2/c1-2-30-22(29,18-9-5-15(23)11-19(18)24)21(25,26)20-10-8-17(13-28-20)31-16-6-3-14(12-27)4-7-16;21-13-3-7-16(17(22)9-13)19(27)20(23,24)18-8-6-15(11-26-18)28-14-4-1-12(10-25)2-5-14;;1-2/h3-11,13,29H,2H2,1H3;1-9,11H;1H4;
InChIKeyBFFCTIPXPGZQGX-UHFFFAOYSA-N
XLogP12.40
TPSA138.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.53
LogP ≤ 512.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine?
The IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine (CID 157330326) is 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine.
What is the SMILES notation for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine?
The canonical SMILES for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine is C.CCOC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1.II.N#Cc1ccc(Oc2ccc(C(F)(F)C(=O)c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine?
The InChIKey is BFFCTIPXPGZQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O3.C20H10F4N2O2.CH4.I2/c1-2-30-22(29,18-9-5-15(23)11-19(18)24)21(25,26)20-10-8-17(13-28-20)31-16-6-3-14(12-27)4-7-16;21-13-3-7-16(17(22)9-13)19(27)20(23,24)18-8-6-15(11-26-18)28-14-4-1-12(10-25)2-5-14;;1-2/h3-11,13,29H,2H2,1H3;1-9,11H;1H4;.
What are the key properties of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine?
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine has a molecular weight of 1088.53 g/mol, XLogP of 12.40, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine is sourced from PubChem (CID 157330326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).