3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid

C30H17ClF12N2O9 — CID 162050583

IUPAC3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)Cl.COc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)O
InChIInChI=1S/C15H8ClF6NO4.C15H9F6NO5/c1-25-10-5-8(27-15(20,21)22)2-3-9(10)26-11-4-7(14(17,18)19)6-23-12(11)13(16)24;1-25-10-5-8(27-15(19,20)21)2-3-9(10)26-11-4-7(14(16,17)18)6-22-12(11)13(23)24/h2-6H,1H3;2-6H,1H3,(H,23,24)
InChIKeyYYMNKVBDUOZBJO-UHFFFAOYSA-N
MW812.90 g/mol
LogP9.68
Rot. Bonds10

About 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid

3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 162050583) has the molecular formula C30H17ClF12N2O9 and a molecular weight of 812.90 g/mol. Its IUPAC name is 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID162050583
Molecular FormulaC30H17ClF12N2O9
Molecular Weight812.90 g/mol
Exact Mass812.04
IUPAC Name3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)Cl.COc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)O
InChIInChI=1S/C15H8ClF6NO4.C15H9F6NO5/c1-25-10-5-8(27-15(20,21)22)2-3-9(10)26-11-4-7(14(17,18)19)6-23-12(11)13(16)24;1-25-10-5-8(27-15(19,20)21)2-3-9(10)26-11-4-7(14(16,17)18)6-22-12(11)13(23)24/h2-6H,1H3;2-6H,1H3,(H,23,24)
InChIKeyYYMNKVBDUOZBJO-UHFFFAOYSA-N
XLogP9.68
TPSA135.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.90
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride
CID 137406655
3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 154645359
5-tert-butyl-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-2-carboxamide
CID 154645452
4-[2-methoxy-4-(trifluoromethoxy)phenoxy]-6-(2-methylcyclopropyl)pyridine-3-carboxylic acid
CID 137406464
methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate
CID 154645340
methyl 3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 137406864
2,4-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 154645121
N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170241955
methyl 3-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 121231628
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
methyl 6-(2-hydroxypropan-2-yl)-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate
CID 137406753
5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-methyl-2-(trifluoromethyl)pyridine
CID 170311859

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 162050583) is 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid is COc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)Cl.COc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)cnc1C(=O)O.
What is the InChIKey of 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is YYMNKVBDUOZBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF6NO4.C15H9F6NO5/c1-25-10-5-8(27-15(20,21)22)2-3-9(10)26-11-4-7(14(17,18)19)6-23-12(11)13(16)24;1-25-10-5-8(27-15(19,20)21)2-3-9(10)26-11-4-7(14(16,17)18)6-22-12(11)13(23)24/h2-6H,1H3;2-6H,1H3,(H,23,24).
What are the key properties of 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid?
3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 812.90 g/mol, XLogP of 9.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 162050583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).