2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid

C31H32F3NO3 — CID 141168395

IUPAC2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
SMILESCCCCCCc1ccc(C#Cc2ccc(CN(Cc3ccccc3C(F)(F)F)OCC(=O)O)cc2)cc1
InChIInChI=1S/C31H32F3NO3/c1-2-3-4-5-8-24-11-13-25(14-12-24)15-16-26-17-19-27(20-18-26)21-35(38-23-30(36)37)22-28-9-6-7-10-29(28)31(32,33)34/h6-7,9-14,17-20H,2-5,8,21-23H2,1H3,(H,36,37)
InChIKeyPSDKEJADROMZCF-UHFFFAOYSA-N
MW523.60 g/mol
LogP7.25
Rot. Bonds12

About 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid

2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid (PubChem CID 141168395) has the molecular formula C31H32F3NO3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
PubChem CID141168395
Molecular FormulaC31H32F3NO3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
SMILESCCCCCCc1ccc(C#Cc2ccc(CN(Cc3ccccc3C(F)(F)F)OCC(=O)O)cc2)cc1
InChIInChI=1S/C31H32F3NO3/c1-2-3-4-5-8-24-11-13-25(14-12-24)15-16-26-17-19-27(20-18-26)21-35(38-23-30(36)37)22-28-9-6-7-10-29(28)31(32,33)34/h6-7,9-14,17-20H,2-5,8,21-23H2,1H3,(H,36,37)
InChIKeyPSDKEJADROMZCF-UHFFFAOYSA-N
XLogP7.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid
CID 141074395
[1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
CID 91542484
[[3-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino] acetate
CID 91200759
2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid
CID 141074361
2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
CID 141074526
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
[[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91060449
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 67187651
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate
CID 141074561
2-fluoroacetic acid;nonylbenzene
CID 162096715
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67187610

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid?
The IUPAC name of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid (CID 141168395) is 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid?
The canonical SMILES for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid is CCCCCCc1ccc(C#Cc2ccc(CN(Cc3ccccc3C(F)(F)F)OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid?
The InChIKey is PSDKEJADROMZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3NO3/c1-2-3-4-5-8-24-11-13-25(14-12-24)15-16-26-17-19-27(20-18-26)21-35(38-23-30(36)37)22-28-9-6-7-10-29(28)31(32,33)34/h6-7,9-14,17-20H,2-5,8,21-23H2,1H3,(H,36,37).
What are the key properties of 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid?
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid has a molecular weight of 523.60 g/mol, XLogP of 7.25, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid is sourced from PubChem (CID 141168395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).