2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid

C16H9ClF3NO7 — CID 90849693

IUPAC2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid
SMILESCc1c(F)c(F)c(Oc2ccc([N+](=O)[O-])c(C(=O)OCC(=O)O)c2)c(Cl)c1F
InChIInChI=1S/C16H9ClF3NO7/c1-6-12(18)11(17)15(14(20)13(6)19)28-7-2-3-9(21(25)26)8(4-7)16(24)27-5-10(22)23/h2-4H,5H2,1H3,(H,22,23)
InChIKeyKLUDKXDYEBJJOC-UHFFFAOYSA-N
MW419.70 g/mol
LogP4.01
Rot. Bonds6

About 2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid

2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid (PubChem CID 90849693) has the molecular formula C16H9ClF3NO7 and a molecular weight of 419.70 g/mol. Its IUPAC name is 2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid
PubChem CID90849693
Molecular FormulaC16H9ClF3NO7
Molecular Weight419.70 g/mol
Exact Mass419.00
IUPAC Name2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid
SMILESCc1c(F)c(F)c(Oc2ccc([N+](=O)[O-])c(C(=O)OCC(=O)O)c2)c(Cl)c1F
InChIInChI=1S/C16H9ClF3NO7/c1-6-12(18)11(17)15(14(20)13(6)19)28-7-2-3-9(21(25)26)8(4-7)16(24)27-5-10(22)23/h2-4H,5H2,1H3,(H,22,23)
InChIKeyKLUDKXDYEBJJOC-UHFFFAOYSA-N
XLogP4.01
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.70
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride
CID 88738654
ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate
CID 21287085
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
[2-(2-methoxyethoxy)-2-oxoethyl] 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
CID 70557118
5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid
CID 88743011
methyl 5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-methylsulfonylbenzoate
CID 88743486
O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
CID 139603749
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
4-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)phenol
CID 88799728
2-[(E)-1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethylideneamino]oxyacetic acid
CID 13423497

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid?
The IUPAC name of 2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid (CID 90849693) is 2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid.
What is the SMILES notation for 2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid?
The canonical SMILES for 2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid is Cc1c(F)c(F)c(Oc2ccc([N+](=O)[O-])c(C(=O)OCC(=O)O)c2)c(Cl)c1F.
What is the InChIKey of 2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid?
The InChIKey is KLUDKXDYEBJJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO7/c1-6-12(18)11(17)15(14(20)13(6)19)28-7-2-3-9(21(25)26)8(4-7)16(24)27-5-10(22)23/h2-4H,5H2,1H3,(H,22,23).
What are the key properties of 2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid?
2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid has a molecular weight of 419.70 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid is sourced from PubChem (CID 90849693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).