methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

C28H28F3NO4 — CID 59820973

IUPACmethyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(Cc1ccc(C(C)(C)C)cc1)c1cc(C)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H28F3NO4/c1-18-14-21(20-8-12-24(13-9-20)36-28(29,30)31)16-23(15-18)32(25(33)26(34)35-5)17-19-6-10-22(11-7-19)27(2,3)4/h6-16H,17H2,1-5H3
InChIKeyFBCCDSMMNYKDGY-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.56
Rot. Bonds5

About methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (PubChem CID 59820973) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
PubChem CID59820973
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Namemethyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(Cc1ccc(C(C)(C)C)cc1)c1cc(C)cc(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H28F3NO4/c1-18-14-21(20-8-12-24(13-9-20)36-28(29,30)31)16-23(15-18)32(25(33)26(34)35-5)17-19-6-10-22(11-7-19)27(2,3)4/h6-16H,17H2,1-5H3
InChIKeyFBCCDSMMNYKDGY-UHFFFAOYSA-N
XLogP6.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.56
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-[(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
methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate
CID 59820866
methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 143656018
2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216641
2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216567
methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007734
methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate
CID 142653467
2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66962192
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007958
methyl 2-[2-methoxy-N-(4-phenoxybutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007623

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (CID 59820973) is methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is COC(=O)C(=O)N(Cc1ccc(C(C)(C)C)cc1)c1cc(C)cc(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The InChIKey is FBCCDSMMNYKDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-18-14-21(20-8-12-24(13-9-20)36-28(29,30)31)16-23(15-18)32(25(33)26(34)35-5)17-19-6-10-22(11-7-19)27(2,3)4/h6-16H,17H2,1-5H3.
What are the key properties of methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate has a molecular weight of 499.53 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is sourced from PubChem (CID 59820973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).