2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid

C28H34F3NO4 — CID 141074526

IUPAC2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
SMILESO=C(O)CON(Cc1ccc(C#CCCCCCCCCCO)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F3NO4/c29-28(30,31)26-17-15-25(16-18-26)21-32(36-22-27(34)35)20-24-13-11-23(12-14-24)10-8-6-4-2-1-3-5-7-9-19-33/h11-18,33H,1-7,9,19-22H2,(H,34,35)
InChIKeyYMEGUXLJUPYZCF-UHFFFAOYSA-N
MW505.58 g/mol
LogP6.19
Rot. Bonds15

About 2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid

2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid (PubChem CID 141074526) has the molecular formula C28H34F3NO4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
PubChem CID141074526
Molecular FormulaC28H34F3NO4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Name2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
SMILESO=C(O)CON(Cc1ccc(C#CCCCCCCCCCO)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F3NO4/c29-28(30,31)26-17-15-25(16-18-26)21-32(36-22-27(34)35)20-24-13-11-23(12-14-24)10-8-6-4-2-1-3-5-7-9-19-33/h11-18,33H,1-7,9,19-22H2,(H,34,35)
InChIKeyYMEGUXLJUPYZCF-UHFFFAOYSA-N
XLogP6.19
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(11-methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498
2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid
CID 141074395
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
CID 91394225
2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67187816
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
CID 141168395
4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid
CID 155254954
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
5-(4-tert-butylphenyl)pent-4-yn-1-ol
CID 22320751
ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate
CID 141074561
ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187465

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid?
The IUPAC name of 2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid (CID 141074526) is 2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid?
The canonical SMILES for 2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid is O=C(O)CON(Cc1ccc(C#CCCCCCCCCCO)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid?
The InChIKey is YMEGUXLJUPYZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO4/c29-28(30,31)26-17-15-25(16-18-26)21-32(36-22-27(34)35)20-24-13-11-23(12-14-24)10-8-6-4-2-1-3-5-7-9-19-33/h11-18,33H,1-7,9,19-22H2,(H,34,35).
What are the key properties of 2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid?
2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid has a molecular weight of 505.58 g/mol, XLogP of 6.19, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid is sourced from PubChem (CID 141074526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).