methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

C28H28F3NO4 — CID 58007734

IUPACmethyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H28F3NO4/c1-18(19-6-12-22(13-7-19)27(2,3)4)32(25(33)26(34)35-5)23-14-8-20(9-15-23)21-10-16-24(17-11-21)36-28(29,30)31/h6-18H,1-5H3
InChIKeyDOLVMUIZNSJRKE-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.82
Rot. Bonds5

About methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate

methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (PubChem CID 58007734) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
PubChem CID58007734
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Namemethyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H28F3NO4/c1-18(19-6-12-22(13-7-19)27(2,3)4)32(25(33)26(34)35-5)23-14-8-20(9-15-23)21-10-16-24(17-11-21)36-28(29,30)31/h6-18H,1-5H3
InChIKeyDOLVMUIZNSJRKE-UHFFFAOYSA-N
XLogP6.82
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 ≤ 56.82
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-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate
CID 59820866
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-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate
CID 58007614
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
N,2-dimethyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]propan-2-amine
CID 59146343
methyl (2R,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 11608837
N,N-dimethyl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propanamide
CID 43573888
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate (CID 58007734) is methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is COC(=O)C(=O)N(c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)C(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
The InChIKey is DOLVMUIZNSJRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-18(19-6-12-22(13-7-19)27(2,3)4)32(25(33)26(34)35-5)23-14-8-20(9-15-23)21-10-16-24(17-11-21)36-28(29,30)31/h6-18H,1-5H3.
What are the key properties of methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate?
methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate has a molecular weight of 499.53 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[1-(4-tert-butylphenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate is sourced from PubChem (CID 58007734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).