2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid

C33H30F3NO5 — CID 66962192

IUPAC2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
SMILESCOc1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)cccc2N(Cc2ccc(C(C)(C)C)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C33H30F3NO5/c1-32(2,3)24-14-8-21(9-15-24)20-37(30(38)31(39)40)28-7-5-6-27(29(28)23-12-16-25(41-4)17-13-23)22-10-18-26(19-11-22)42-33(34,35)36/h5-19H,20H2,1-4H3,(H,39,40)
InChIKeyKTXKTHVAKHFFRQ-UHFFFAOYSA-N
MW577.60 g/mol
LogP7.84
Rot. Bonds7

About 2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid

2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid (PubChem CID 66962192) has the molecular formula C33H30F3NO5 and a molecular weight of 577.60 g/mol. Its IUPAC name is 2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
PubChem CID66962192
Molecular FormulaC33H30F3NO5
Molecular Weight577.60 g/mol
Exact Mass577.21
IUPAC Name2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
SMILESCOc1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)cccc2N(Cc2ccc(C(C)(C)C)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C33H30F3NO5/c1-32(2,3)24-14-8-21(9-15-24)20-37(30(38)31(39)40)28-7-5-6-27(29(28)23-12-16-25(41-4)17-13-23)22-10-18-26(19-11-22)42-33(34,35)36/h5-19H,20H2,1-4H3,(H,39,40)
InChIKeyKTXKTHVAKHFFRQ-UHFFFAOYSA-N
XLogP7.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-tert-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)anilino]-2-oxoacetate
CID 59820970
methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate
CID 142653467
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
methyl 2-[N-[(4-tert-butylphenyl)methyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820973
1-ethyl-2,3-bis(4-methoxyphenyl)benzene
CID 54211857
N,N-dibenzyl-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 10238595
methyl 2-[N-benzyl-4-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 143656018
methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820829
2-[N-[(4-tert-butylphenyl)methyl]-4-(4-methylsulfanylphenyl)anilino]-2-oxoacetic acid
CID 66962104
methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate
CID 59820866

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid (CID 66962192) is 2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid is COc1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)cccc2N(Cc2ccc(C(C)(C)C)cc2)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
The InChIKey is KTXKTHVAKHFFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3NO5/c1-32(2,3)24-14-8-21(9-15-24)20-37(30(38)31(39)40)28-7-5-6-27(29(28)23-12-16-25(41-4)17-13-23)22-10-18-26(19-11-22)42-33(34,35)36/h5-19H,20H2,1-4H3,(H,39,40).
What are the key properties of 2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid has a molecular weight of 577.60 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 66962192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).