2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid

C20H12ClF3N2O7 — CID 19932417

IUPAC2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Oc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H12ClF3N2O7/c21-15-7-11(20(22,23)24)9-25-19(15)33-14-5-6-16(26(29)30)17(8-14)32-13-3-1-12(2-4-13)31-10-18(27)28/h1-9H,10H2,(H,27,28)
InChIKeyLHVHIHCQMYVUFW-UHFFFAOYSA-N
MW484.77 g/mol
LogP5.71
Rot. Bonds8

About 2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid

2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid (PubChem CID 19932417) has the molecular formula C20H12ClF3N2O7 and a molecular weight of 484.77 g/mol. Its IUPAC name is 2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
PubChem CID19932417
Molecular FormulaC20H12ClF3N2O7
Molecular Weight484.77 g/mol
Exact Mass484.03
IUPAC Name2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Oc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H12ClF3N2O7/c21-15-7-11(20(22,23)24)9-25-19(15)33-14-5-6-16(26(29)30)17(8-14)32-13-3-1-12(2-4-13)31-10-18(27)28/h1-9H,10H2,(H,27,28)
InChIKeyLHVHIHCQMYVUFW-UHFFFAOYSA-N
XLogP5.71
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
methyl 2-[C-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenyl]-N-hydroxycarbonimidoyl]oxyacetate
CID 88622919
methyl N-carbamoyl-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrobenzenecarboximidothioate
CID 70440955
sodium 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitroanilino]propoxy]acetate
CID 67922644
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
CID 19932401
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
3-chloro-2-(4-methyl-2-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 24507947
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
N-(6-amino-5-nitro-2-pyridinyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 141413628

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid (CID 19932417) is 2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid is O=C(O)COc1ccc(Oc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid?
The InChIKey is LHVHIHCQMYVUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O7/c21-15-7-11(20(22,23)24)9-25-19(15)33-14-5-6-16(26(29)30)17(8-14)32-13-3-1-12(2-4-13)31-10-18(27)28/h1-9H,10H2,(H,27,28).
What are the key properties of 2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid?
2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid has a molecular weight of 484.77 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid is sourced from PubChem (CID 19932417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).