methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate

C16H11ClF3NO5 — CID 59820995

IUPACmethyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Cl)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11ClF3NO5/c1-24-15(23)14(22)21-12-7-2-9(17)8-13(12)25-10-3-5-11(6-4-10)26-16(18,19)20/h2-8H,1H3,(H,21,22)
InChIKeyPRVDWYXBHPFHDJ-UHFFFAOYSA-N
MW389.71 g/mol
LogP4.14
Rot. Bonds4

About methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate

methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate (PubChem CID 59820995) has the molecular formula C16H11ClF3NO5 and a molecular weight of 389.71 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
PubChem CID59820995
Molecular FormulaC16H11ClF3NO5
Molecular Weight389.71 g/mol
Exact Mass389.03
IUPAC Namemethyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Cl)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11ClF3NO5/c1-24-15(23)14(22)21-12-7-2-9(17)8-13(12)25-10-3-5-11(6-4-10)26-16(18,19)20/h2-8H,1H3,(H,21,22)
InChIKeyPRVDWYXBHPFHDJ-UHFFFAOYSA-N
XLogP4.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.71
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59821012
methyl 2-[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 70806286
methyl 2-(5-chloro-2-fluoroanilino)-2-oxoacetate
CID 112616665
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
N-(5-chloro-2-methylphenyl)-4-(trifluoromethoxy)benzamide
CID 2107466
2-(5-chloro-2-methoxyanilino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 26506775
N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884
N'-(5-chloro-2-methoxyphenyl)-N-(2-phenoxyphenyl)oxamide
CID 108987184
methyl 2-[4-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 24951963
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2,4-dimethoxyphenyl)urea
CID 108992212
N-[4-chloro-2-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 2741510

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate (CID 59820995) is methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc(Cl)cc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
The InChIKey is PRVDWYXBHPFHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO5/c1-24-15(23)14(22)21-12-7-2-9(17)8-13(12)25-10-3-5-11(6-4-10)26-16(18,19)20/h2-8H,1H3,(H,21,22).
What are the key properties of methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate?
methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate has a molecular weight of 389.71 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate is sourced from PubChem (CID 59820995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).