[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate

C33H30F8N2O7 — CID 158819807

IUPAC[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate
SMILESCOCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(C(=O)OC)c1.COCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CO)c1
InChIInChI=1S/C17H15F4NO4.C16H15F4NO3/c1-24-5-6-26-15-13(3-4-14(22-15)17(19,20)21)10-7-11(16(23)25-2)9-12(18)8-10;1-23-4-5-24-15-13(2-3-14(21-15)16(18,19)20)11-6-10(9-22)7-12(17)8-11/h3-4,7-9H,5-6H2,1-2H3;2-3,6-8,22H,4-5,9H2,1H3
InChIKeyIVSLITOUULVMJK-UHFFFAOYSA-N
MW718.59 g/mol
LogP7.14
Rot. Bonds12

About [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate

[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate (PubChem CID 158819807) has the molecular formula C33H30F8N2O7 and a molecular weight of 718.59 g/mol. Its IUPAC name is [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Name[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate
PubChem CID158819807
Molecular FormulaC33H30F8N2O7
Molecular Weight718.59 g/mol
Exact Mass718.19
IUPAC Name[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate
SMILESCOCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(C(=O)OC)c1.COCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CO)c1
InChIInChI=1S/C17H15F4NO4.C16H15F4NO3/c1-24-5-6-26-15-13(3-4-14(22-15)17(19,20)21)10-7-11(16(23)25-2)9-12(18)8-10;1-23-4-5-24-15-13(2-3-14(21-15)16(18,19)20)11-6-10(9-22)7-12(17)8-11/h3-4,7-9H,5-6H2,1-2H3;2-3,6-8,22H,4-5,9H2,1H3
InChIKeyIVSLITOUULVMJK-UHFFFAOYSA-N
XLogP7.14
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.59
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate with MolForge

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Related Compounds

Picoxystrobin metabolite M8
CID 138394697
6-[4-(2-Fluoro-phenyl)-6-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 9999755
6-[6-Phenyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 10071290
6-{[6-(4-Fluorophenyl)-4-phenylpyridin-2-YL]oxy}hexanoic acid
CID 10362331
6-[6-(2-Fluoro-phenyl)-4-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10430674
3-[4-[[3-[2,6-Dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride
CID 57413374
6-[4-Phenyl-6-(4-trifluoromethyl-phenyl)-pyridin-2-yloxy]-hexanoic acid
CID 9980059
US10167279, Example 189
CID 134609614
2-(4-Ethoxyphenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 3627145
6-Fluoro-2-[(4-fluorophenyl)methoxy]quinoline-4-carboxylic acid
CID 9905817
6-[2-[5-(Trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
CID 11156434
6-[2-[2-[(2-Fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
CID 11236778

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate?
The IUPAC name of [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate (CID 158819807) is [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate.
What is the SMILES notation for [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate?
The canonical SMILES for [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate is COCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(C(=O)OC)c1.COCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CO)c1.
What is the InChIKey of [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate?
The InChIKey is IVSLITOUULVMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4NO4.C16H15F4NO3/c1-24-5-6-26-15-13(3-4-14(22-15)17(19,20)21)10-7-11(16(23)25-2)9-12(18)8-10;1-23-4-5-24-15-13(2-3-14(21-15)16(18,19)20)11-6-10(9-22)7-12(17)8-11/h3-4,7-9H,5-6H2,1-2H3;2-3,6-8,22H,4-5,9H2,1H3.
What are the key properties of [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate?
[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate has a molecular weight of 718.59 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanol;methyl 3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 158819807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).