methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate

C18H16ClF3N2O6 — CID 86740181

IUPACmethyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate
SMILESCOC(=O)CNOCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClF3N2O6/c1-28-17(25)10-23-29-7-6-11-8-13(3-4-15(11)24(26)27)30-16-5-2-12(9-14(16)19)18(20,21)22/h2-5,8-9,23H,6-7,10H2,1H3
InChIKeyMPEBGHYEXWSBGN-UHFFFAOYSA-N
MW448.78 g/mol
LogP4.30
Rot. Bonds9

About methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate

methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate (PubChem CID 86740181) has the molecular formula C18H16ClF3N2O6 and a molecular weight of 448.78 g/mol. Its IUPAC name is methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate
PubChem CID86740181
Molecular FormulaC18H16ClF3N2O6
Molecular Weight448.78 g/mol
Exact Mass448.06
IUPAC Namemethyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate
SMILESCOC(=O)CNOCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClF3N2O6/c1-28-17(25)10-23-29-7-6-11-8-13(3-4-15(11)24(26)27)30-16-5-2-12(9-14(16)19)18(20,21)22/h2-5,8-9,23H,6-7,10H2,1H3
InChIKeyMPEBGHYEXWSBGN-UHFFFAOYSA-N
XLogP4.30
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.78
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate
CID 54163100
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
CID 13090722
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate
CID 88622484
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-methyl-3,6-dioxohexanoate
CID 70402706
sodium [5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl 2-hydroxyacetate
CID 70539959

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate?
The IUPAC name of methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate (CID 86740181) is methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate.
What is the SMILES notation for methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate?
The canonical SMILES for methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate is COC(=O)CNOCCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate?
The InChIKey is MPEBGHYEXWSBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O6/c1-28-17(25)10-23-29-7-6-11-8-13(3-4-15(11)24(26)27)30-16-5-2-12(9-14(16)19)18(20,21)22/h2-5,8-9,23H,6-7,10H2,1H3.
What are the key properties of methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate?
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate has a molecular weight of 448.78 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate is sourced from PubChem (CID 86740181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).