lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate

C30H29F6LiN2O10 — CID 159159137

IUPAClithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate
SMILESC.COC(=O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.O.O=C(O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.[Li+].[OH-]
InChIInChI=1S/C15H12F3NO4.C14H10F3NO4.CH4.Li.2H2O/c1-21-14(20)13-6-5-10(8-19-13)9-22-11-3-2-4-12(7-11)23-15(16,17)18;15-14(16,17)22-11-3-1-2-10(6-11)21-8-9-4-5-12(13(19)20)18-7-9;;;;/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);1H4;;2*1H2/q;;;+1;;/p-1
InChIKeyZZFNGCMDHRUIHO-UHFFFAOYSA-M
MW698.50 g/mol
LogP3.24
Rot. Bonds10

About lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate

lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate (PubChem CID 159159137) has the molecular formula C30H29F6LiN2O10 and a molecular weight of 698.50 g/mol. Its IUPAC name is lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate
PubChem CID159159137
Molecular FormulaC30H29F6LiN2O10
Molecular Weight698.50 g/mol
Exact Mass698.19
IUPAC Namelithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate
SMILESC.COC(=O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.O.O=C(O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.[Li+].[OH-]
InChIInChI=1S/C15H12F3NO4.C14H10F3NO4.CH4.Li.2H2O/c1-21-14(20)13-6-5-10(8-19-13)9-22-11-3-2-4-12(7-11)23-15(16,17)18;15-14(16,17)22-11-3-1-2-10(6-11)21-8-9-4-5-12(13(19)20)18-7-9;;;;/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);1H4;;2*1H2/q;;;+1;;/p-1
InChIKeyZZFNGCMDHRUIHO-UHFFFAOYSA-M
XLogP3.24
TPSA187.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 5-[(2-formyl-3-hydroxyphenoxy)methyl]-2-pyridinecarboxylate
CID 139511706
Picolinic acid, 5-(alpha,alpha,alpha-trifluoro-o-tolyloxy)-, calcium salt (2:1)
CID 24841933
6-(3,5-Dimethoxy-phenoxymethyl)-nicotinic acid
CID 44400862
[3,5-difluoro-4-(trifluoromethyl)phenyl] 5-[(E)-2-(2,6-difluoro-4-propoxyphenyl)ethenyl]pyridine-2-carboxylate
CID 20717178
2-[3-[(E)-3-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enoxy]phenoxy]benzoic acid
CID 23122279
6-[(E)-2-[3-[(2-fluorophenyl)methoxy]-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]pyridine-3-carboxylic acid
CID 58840951
methyl 6-[(E)-2-[3-[(2-fluorophenyl)methoxy]-5-hydroxyphenyl]ethenyl]pyridine-3-carboxylate
CID 58840959
Ethyl-[[2-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]-4-pyridinyl]methyl]carbamic acid
CID 67169463
[4-[2-[(5-Fluoro-2-methylphenoxy)methyl]-3,6-dihydroxy-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] pyridine-2-carboxylate
CID 67177304
6-[4-[5-(Trifluoromethyl)pyridin-2-yl]oxyphenyl]pyridine-2-carboxylic acid
CID 68076923
2-[3-[3-[6-(Trifluoromethyl)-3-pyridinyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68669815
5-Methoxy-6-[3-(trifluoromethyl)phenoxy] picolinic acid picolinic acid methyl ester
CID 70268678

Frequently Asked Questions

What is the IUPAC name of lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate (CID 159159137) is lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate is C.COC(=O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.O.O=C(O)c1ccc(COc2cccc(OC(F)(F)F)c2)cn1.[Li+].[OH-].
What is the InChIKey of lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate?
The InChIKey is ZZFNGCMDHRUIHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12F3NO4.C14H10F3NO4.CH4.Li.2H2O/c1-21-14(20)13-6-5-10(8-19-13)9-22-11-3-2-4-12(7-11)23-15(16,17)18;15-14(16,17)22-11-3-1-2-10(6-11)21-8-9-4-5-12(13(19)20)18-7-9;;;;/h2-8H,9H2,1H3;1-7H,8H2,(H,19,20);1H4;;2*1H2/q;;;+1;;/p-1.
What are the key properties of lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate?
lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate has a molecular weight of 698.50 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methane;methyl 5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethoxy)phenoxy]methyl]pyridine-2-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 159159137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).