3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate

C29H22F6N2O8 — CID 165077761

IUPAC3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)nc2)c(OC)c1.COc1cc(C(=O)O)ccc1Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H12F3NO4.C14H10F3NO4/c1-21-12-7-9(14(20)22-2)3-5-11(12)23-10-4-6-13(19-8-10)15(16,17)18;1-21-11-6-8(13(19)20)2-4-10(11)22-9-3-5-12(18-7-9)14(15,16)17/h3-8H,1-2H3;2-7H,1H3,(H,19,20)
InChIKeyUPKDQSLNJIMGNB-UHFFFAOYSA-N
MW640.49 g/mol
LogP7.29
Rot. Bonds8

About 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate

3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate (PubChem CID 165077761) has the molecular formula C29H22F6N2O8 and a molecular weight of 640.49 g/mol. Its IUPAC name is 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Name3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate
PubChem CID165077761
Molecular FormulaC29H22F6N2O8
Molecular Weight640.49 g/mol
Exact Mass640.13
IUPAC Name3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)nc2)c(OC)c1.COc1cc(C(=O)O)ccc1Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H12F3NO4.C14H10F3NO4/c1-21-12-7-9(14(20)22-2)3-5-11(12)23-10-4-6-13(19-8-10)15(16,17)18;1-21-11-6-8(13(19)20)2-4-10(11)22-9-3-5-12(18-7-9)14(15,16)17/h3-8H,1-2H3;2-7H,1H3,(H,19,20)
InChIKeyUPKDQSLNJIMGNB-UHFFFAOYSA-N
XLogP7.29
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.49
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate with MolForge

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Related Compounds

Quinolin-8-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 806742
3-Methoxy-4-(pyridin-4-ylmethoxy)benzoic acid
CID 16495727
Pyridin-3-yl 3,4-dimethoxybenzoate
CID 806488
Pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride
CID 2912682
(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 3,4-dimethoxybenzoate
CID 6262822
US11028064, Example 13
CID 139462398
Picolinic acid, 5-(alpha,alpha,alpha-trifluoro-m-tolyloxy)-
CID 3055225
Ethyl 4-{2-[(6-methylpyridin-3-yl)oxy]butoxy}benzoate
CID 71372574
Ethyl 4-({2-[(6-methylpyridin-3-yl)oxy]hexyl}oxy)benzoate
CID 71405246
Quinolin-8-yl 3,4-dimethoxybenzoate
CID 752919
4-Methoxy-3-(pyridin-4-ylmethoxy)benzoic acid
CID 16769274
US11028064, Example 3
CID 153429802

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate?
The IUPAC name of 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate (CID 165077761) is 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate.
What is the SMILES notation for 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate?
The canonical SMILES for 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate is COC(=O)c1ccc(Oc2ccc(C(F)(F)F)nc2)c(OC)c1.COc1cc(C(=O)O)ccc1Oc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate?
The InChIKey is UPKDQSLNJIMGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4.C14H10F3NO4/c1-21-12-7-9(14(20)22-2)3-5-11(12)23-10-4-6-13(19-8-10)15(16,17)18;1-21-11-6-8(13(19)20)2-4-10(11)22-9-3-5-12(18-7-9)14(15,16)17/h3-8H,1-2H3;2-7H,1H3,(H,19,20).
What are the key properties of 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate?
3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate has a molecular weight of 640.49 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoic acid;methyl 3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzoate is sourced from PubChem (CID 165077761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).