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

C21H13ClF3NO7 — CID 19932402

IUPAC2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1Oc1ccc([N+](=O)[O-])c(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C21H13ClF3NO7/c22-14-9-12(21(23,24)25)5-8-16(14)33-19-10-13(6-7-15(19)26(29)30)32-18-4-2-1-3-17(18)31-11-20(27)28/h1-10H,11H2,(H,27,28)
InChIKeyKOYHUYOZVIQQII-UHFFFAOYSA-N
MW483.78 g/mol
LogP6.32
Rot. Bonds8

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

2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid (PubChem CID 19932402) has the molecular formula C21H13ClF3NO7 and a molecular weight of 483.78 g/mol. Its IUPAC name is 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
PubChem CID19932402
Molecular FormulaC21H13ClF3NO7
Molecular Weight483.78 g/mol
Exact Mass483.03
IUPAC Name2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1Oc1ccc([N+](=O)[O-])c(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C21H13ClF3NO7/c22-14-9-12(21(23,24)25)5-8-16(14)33-19-10-13(6-7-15(19)26(29)30)32-18-4-2-1-3-17(18)31-11-20(27)28/h1-10H,11H2,(H,27,28)
InChIKeyKOYHUYOZVIQQII-UHFFFAOYSA-N
XLogP6.32
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 56.32
H-Bond Donors ≤ 51
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

2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
CID 19932401
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
CID 19932417
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57130868
2-[(E)-1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethylideneamino]oxyacetic acid
CID 13423497
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid (CID 19932402) is 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid is O=C(O)COc1ccccc1Oc1ccc([N+](=O)[O-])c(Oc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid?
The InChIKey is KOYHUYOZVIQQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3NO7/c22-14-9-12(21(23,24)25)5-8-16(14)33-19-10-13(6-7-15(19)26(29)30)32-18-4-2-1-3-17(18)31-11-20(27)28/h1-10H,11H2,(H,27,28).
What are the key properties of 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid?
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid has a molecular weight of 483.78 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid is sourced from PubChem (CID 19932402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).