2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid

C15H9Cl2F3N2O6 — CID 70422028

IUPAC2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid
SMILESCC(O)(C(=O)O)c1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H9Cl2F3N2O6/c1-14(25,13(23)24)12-9(22(26)27)2-3-10(21-12)28-11-7(16)4-6(5-8(11)17)15(18,19)20/h2-5,25H,1H3,(H,23,24)
InChIKeyZXARQFGQHAKBTN-UHFFFAOYSA-N
MW441.15 g/mol
LogP4.40
Rot. Bonds5

About 2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid

2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid (PubChem CID 70422028) has the molecular formula C15H9Cl2F3N2O6 and a molecular weight of 441.15 g/mol. Its IUPAC name is 2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid
PubChem CID70422028
Molecular FormulaC15H9Cl2F3N2O6
Molecular Weight441.15 g/mol
Exact Mass439.98
IUPAC Name2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid
SMILESCC(O)(C(=O)O)c1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H9Cl2F3N2O6/c1-14(25,13(23)24)12-9(22(26)27)2-3-10(21-12)28-11-7(16)4-6(5-8(11)17)15(18,19)20/h2-5,25H,1H3,(H,23,24)
InChIKeyZXARQFGQHAKBTN-UHFFFAOYSA-N
XLogP4.40
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.15
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]acetamide
CID 14209901
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
3,5-dichloro-4-[(6-methyl-5-nitro-2-pyridinyl)oxy]aniline
CID 155268546
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 15278945
1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191
2-benzylsulfanylethyl 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 14050047
3-chloro-6-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 166584127
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
CID 67920274
1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 13239689
2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-nitropropanoic acid;ethyl 2-hydroxyacetate
CID 158908895
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid?
The IUPAC name of 2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid (CID 70422028) is 2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid.
What is the SMILES notation for 2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid?
The canonical SMILES for 2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid is CC(O)(C(=O)O)c1nc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid?
The InChIKey is ZXARQFGQHAKBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N2O6/c1-14(25,13(23)24)12-9(22(26)27)2-3-10(21-12)28-11-7(16)4-6(5-8(11)17)15(18,19)20/h2-5,25H,1H3,(H,23,24).
What are the key properties of 2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid?
2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid has a molecular weight of 441.15 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-nitro-2-pyridinyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 70422028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).