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

C20H12ClF3N2O7 — CID 19932419

IUPAC2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H12ClF3N2O7/c21-13-7-11(20(22,23)24)9-25-19(13)32-12-5-6-14(26(29)30)17(8-12)33-16-4-2-1-3-15(16)31-10-18(27)28/h1-9H,10H2,(H,27,28)
InChIKeyIJGCRNRBHJETHD-UHFFFAOYSA-N
MW484.77 g/mol
LogP5.71
Rot. Bonds8

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

2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid (PubChem CID 19932419) has the molecular formula C20H12ClF3N2O7 and a molecular weight of 484.77 g/mol. Its IUPAC name is 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
PubChem CID19932419
Molecular FormulaC20H12ClF3N2O7
Molecular Weight484.77 g/mol
Exact Mass484.03
IUPAC Name2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H12ClF3N2O7/c21-13-7-11(20(22,23)24)9-25-19(13)32-12-5-6-14(26(29)30)17(8-12)33-16-4-2-1-3-15(16)31-10-18(27)28/h1-9H,10H2,(H,27,28)
InChIKeyIJGCRNRBHJETHD-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid (CID 19932419) is 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid is O=C(O)COc1ccccc1Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid?
The InChIKey is IJGCRNRBHJETHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O7/c21-13-7-11(20(22,23)24)9-25-19(13)32-12-5-6-14(26(29)30)17(8-12)33-16-4-2-1-3-15(16)31-10-18(27)28/h1-9H,10H2,(H,27,28).
What are the key properties of 2-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid?
2-[2-[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-[2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid is sourced from PubChem (CID 19932419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).