methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate

C26H24F3NO4 — CID 59820866

IUPACmethyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(c1ccc(C(C)(C)C)cc1)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C26H24F3NO4/c1-25(2,3)19-10-12-20(13-11-19)30(23(31)24(32)33-4)21-7-5-6-18(16-21)17-8-14-22(15-9-17)34-26(27,28)29/h5-16H,1-4H3
InChIKeyXNOJJYSNRUJPCX-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.39
Rot. Bonds4

About methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate

methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate (PubChem CID 59820866) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate
PubChem CID59820866
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Namemethyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(c1ccc(C(C)(C)C)cc1)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C26H24F3NO4/c1-25(2,3)19-10-12-20(13-11-19)30(23(31)24(32)33-4)21-7-5-6-18(16-21)17-8-14-22(15-9-17)34-26(27,28)29/h5-16H,1-4H3
InChIKeyXNOJJYSNRUJPCX-UHFFFAOYSA-N
XLogP6.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007734
methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820973
methyl 2-[N-[(4-tert-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)anilino]-2-oxoacetate
CID 59820970
methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820829
2-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 122534355
methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 143656018
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007958
3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
CID 58008384
methyl 2-[2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007623
3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
CID 53222073
N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 51353464
methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate?
The IUPAC name of methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate (CID 59820866) is methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate is COC(=O)C(=O)N(c1ccc(C(C)(C)C)cc1)c1cccc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate?
The InChIKey is XNOJJYSNRUJPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-25(2,3)19-10-12-20(13-11-19)30(23(31)24(32)33-4)21-7-5-6-18(16-21)17-8-14-22(15-9-17)34-26(27,28)29/h5-16H,1-4H3.
What are the key properties of methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate?
methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate has a molecular weight of 471.48 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate is sourced from PubChem (CID 59820866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).