2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid

C29H38FNO3 — CID 141074395

IUPAC2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid
SMILESCCCCCCCCCCC#Cc1ccc(CN(CCc2ccccc2F)OCC(=O)O)cc1
InChIInChI=1S/C29H38FNO3/c1-2-3-4-5-6-7-8-9-10-11-14-25-17-19-26(20-18-25)23-31(34-24-29(32)33)22-21-27-15-12-13-16-28(27)30/h12-13,15-20H,2-10,21-24H2,1H3,(H,32,33)
InChIKeyHOMFFURDKYLEJD-UHFFFAOYSA-N
MW467.63 g/mol
LogP6.77
Rot. Bonds16

About 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid

2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid (PubChem CID 141074395) has the molecular formula C29H38FNO3 and a molecular weight of 467.63 g/mol. Its IUPAC name is 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid
PubChem CID141074395
Molecular FormulaC29H38FNO3
Molecular Weight467.63 g/mol
Exact Mass467.28
IUPAC Name2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid
SMILESCCCCCCCCCCC#Cc1ccc(CN(CCc2ccccc2F)OCC(=O)O)cc1
InChIInChI=1S/C29H38FNO3/c1-2-3-4-5-6-7-8-9-10-11-14-25-17-19-26(20-18-25)23-31(34-24-29(32)33)22-21-27-15-12-13-16-28(27)30/h12-13,15-20H,2-10,21-24H2,1H3,(H,32,33)
InChIKeyHOMFFURDKYLEJD-UHFFFAOYSA-N
XLogP6.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 56.77
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

ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate
CID 141074561
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
CID 141168395
2-[[4-(11-hydroxyundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]oxyacetic acid
CID 141074526
[2-(3-chlorophenyl)ethyl-[(4-dodec-1-ynylphenyl)methyl]amino] 2-oxoacetate
CID 123938551
[1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
CID 91542484
2-[benzyl-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl]amino]oxyacetic acid
CID 141074361
tridec-1-ynylbenzene
CID 19991064
N-ethyl-2-(2-fluorophenyl)-N-[(4-octoxyphenyl)methyl]ethanamine
CID 91080596
5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid
CID 11318246
ethane;non-1-ynylbenzene
CID 143616673
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
CID 91394225

Frequently Asked Questions

What is the IUPAC name of 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid?
The IUPAC name of 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid (CID 141074395) is 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid.
What is the SMILES notation for 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid?
The canonical SMILES for 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid is CCCCCCCCCCC#Cc1ccc(CN(CCc2ccccc2F)OCC(=O)O)cc1.
What is the InChIKey of 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid?
The InChIKey is HOMFFURDKYLEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FNO3/c1-2-3-4-5-6-7-8-9-10-11-14-25-17-19-26(20-18-25)23-31(34-24-29(32)33)22-21-27-15-12-13-16-28(27)30/h12-13,15-20H,2-10,21-24H2,1H3,(H,32,33).
What are the key properties of 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid?
2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid has a molecular weight of 467.63 g/mol, XLogP of 6.77, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetic acid is sourced from PubChem (CID 141074395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).