methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate

C16H10ClF6NO5 — CID 154645340

IUPACmethyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(C(F)(F)F)cc1Oc1ccc(OC(F)(F)F)cc1OC
InChIInChI=1S/C16H10ClF6NO5/c1-26-10-5-7(29-16(21,22)23)3-4-9(10)28-11-6-8(15(18,19)20)13(17)24-12(11)14(25)27-2/h3-6H,1-2H3
InChIKeyIEYNTIWBZYSRTM-UHFFFAOYSA-N
MW445.70 g/mol
LogP5.24
Rot. Bonds5

About methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 154645340) has the molecular formula C16H10ClF6NO5 and a molecular weight of 445.70 g/mol. Its IUPAC name is methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID154645340
Molecular FormulaC16H10ClF6NO5
Molecular Weight445.70 g/mol
Exact Mass445.02
IUPAC Namemethyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(C(F)(F)F)cc1Oc1ccc(OC(F)(F)F)cc1OC
InChIInChI=1S/C16H10ClF6NO5/c1-26-10-5-7(29-16(21,22)23)3-4-9(10)28-11-6-8(15(18,19)20)13(17)24-12(11)14(25)27-2/h3-6H,1-2H3
InChIKeyIEYNTIWBZYSRTM-UHFFFAOYSA-N
XLogP5.24
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.70
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride
CID 137406655
methyl 3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 137406864
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
5-tert-butyl-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-2-carboxamide
CID 154645452
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
4-cyclopropyl-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
CID 137406486
5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid
CID 154643769
N-(3-carbamoylphenyl)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137410906
methyl 5-[[2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-6-methylpyridine-2-carboxylate
CID 137406473
2,4-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 154645121
3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 154645359

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate (CID 154645340) is methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(Cl)c(C(F)(F)F)cc1Oc1ccc(OC(F)(F)F)cc1OC.
What is the InChIKey of methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is IEYNTIWBZYSRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6NO5/c1-26-10-5-7(29-16(21,22)23)3-4-9(10)28-11-6-8(15(18,19)20)13(17)24-12(11)14(25)27-2/h3-6H,1-2H3.
What are the key properties of methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 445.70 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 154645340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).