methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate

C23H17ClF4N2O6 — CID 15278962

IUPACmethyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Nc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H17ClF4N2O6/c1-12(22(31)34-2)35-15-5-3-14(4-6-15)29-19-11-16(7-8-20(19)30(32)33)36-21-17(24)9-13(10-18(21)25)23(26,27)28/h3-12,29H,1-2H3
InChIKeyXLOOVDAFCWPWJG-UHFFFAOYSA-N
MW528.84 g/mol
LogP6.88
Rot. Bonds8

About methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate

methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate (PubChem CID 15278962) has the molecular formula C23H17ClF4N2O6 and a molecular weight of 528.84 g/mol. Its IUPAC name is methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate
PubChem CID15278962
Molecular FormulaC23H17ClF4N2O6
Molecular Weight528.84 g/mol
Exact Mass528.07
IUPAC Namemethyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Nc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H17ClF4N2O6/c1-12(22(31)34-2)35-15-5-3-14(4-6-15)29-19-11-16(7-8-20(19)30(32)33)36-21-17(24)9-13(10-18(21)25)23(26,27)28/h3-12,29H,1-2H3
InChIKeyXLOOVDAFCWPWJG-UHFFFAOYSA-N
XLogP6.88
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.84
LogP ≤ 56.88
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

1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 15278945
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N',N'-dimethyl-2-nitrobenzohydrazide
CID 67920274
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-N-(dimethylsulfamoyl)-2-nitrobenzamide
CID 13339600
(2R)-2-[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 67881161
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
2-imidazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 70533697
1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
methyl 2-(2-chloro-4-formyl-6-nitrophenoxy)propanoate
CID 86664208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate (CID 15278962) is methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(Nc2cc(Oc3c(F)cc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate?
The InChIKey is XLOOVDAFCWPWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N2O6/c1-12(22(31)34-2)35-15-5-3-14(4-6-15)29-19-11-16(7-8-20(19)30(32)33)36-21-17(24)9-13(10-18(21)25)23(26,27)28/h3-12,29H,1-2H3.
What are the key properties of methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate?
methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate has a molecular weight of 528.84 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]phenoxy]propanoate is sourced from PubChem (CID 15278962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).