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

C21H12ClF3NO7- — CID 19932401

IUPAC2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
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)/p-1
InChIKeyKOYHUYOZVIQQII-UHFFFAOYSA-M
MW482.77 g/mol
LogP4.98
Rot. Bonds8

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

2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate (PubChem CID 19932401) has the molecular formula C21H12ClF3NO7- and a molecular weight of 482.77 g/mol. Its IUPAC name is 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
PubChem CID19932401
Molecular FormulaC21H12ClF3NO7-
Molecular Weight482.77 g/mol
Exact Mass482.03
IUPAC Name2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
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)/p-1
InChIKeyKOYHUYOZVIQQII-UHFFFAOYSA-M
XLogP4.98
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.77
LogP ≤ 54.98
H-Bond Donors ≤ 50
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'}

Analyze 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine
CID 21281522
methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57130868
[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
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate?
The IUPAC name of 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate (CID 19932401) is 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate.
What is the SMILES notation for 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate?
The canonical SMILES for 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate 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]acetate?
The InChIKey is KOYHUYOZVIQQII-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate?
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate has a molecular weight of 482.77 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate is sourced from PubChem (CID 19932401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).