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

C26H24F3NO4 — CID 66961321

IUPAC2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
SMILESCCCCc1ccc(CN(C(=O)C(=O)O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H24F3NO4/c1-2-3-4-18-5-7-19(8-6-18)17-30(24(31)25(32)33)22-13-9-20(10-14-22)21-11-15-23(16-12-21)34-26(27,28)29/h5-16H,2-4,17H2,1H3,(H,32,33)
InChIKeyMTMRPHXBGHFLRY-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.21
Rot. Bonds8

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

2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid (PubChem CID 66961321) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
PubChem CID66961321
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
SMILESCCCCc1ccc(CN(C(=O)C(=O)O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H24F3NO4/c1-2-3-4-18-5-7-19(8-6-18)17-30(24(31)25(32)33)22-13-9-20(10-14-22)21-11-15-23(16-12-21)34-26(27,28)29/h5-16H,2-4,17H2,1H3,(H,32,33)
InChIKeyMTMRPHXBGHFLRY-UHFFFAOYSA-N
XLogP6.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820829
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216567
2-[N-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 87216641
(2S)-2-amino-N-chloro-N-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]hexanamide
CID 168861921
N-(4-butylphenyl)-2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
CID 91741509
methyl 2-[4-butoxy-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58008136
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66962192
2-[[4-[4-(dodecylcarbamoyl)phenyl]phenyl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187543
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid (CID 66961321) is 2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid is CCCCc1ccc(CN(C(=O)C(=O)O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
The InChIKey is MTMRPHXBGHFLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-2-3-4-18-5-7-19(8-6-18)17-30(24(31)25(32)33)22-13-9-20(10-14-22)21-11-15-23(16-12-21)34-26(27,28)29/h5-16H,2-4,17H2,1H3,(H,32,33).
What are the key properties of 2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid?
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid has a molecular weight of 471.48 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 66961321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).