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

C31H42FNO3 — CID 141074561

IUPACethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate
SMILESCCCCCCCCCCC#Cc1ccc(CN(CCc2ccccc2F)OCC(=O)OCC)cc1
InChIInChI=1S/C31H42FNO3/c1-3-5-6-7-8-9-10-11-12-13-16-27-19-21-28(22-20-27)25-33(36-26-31(34)35-4-2)24-23-29-17-14-15-18-30(29)32/h14-15,17-22H,3-12,23-26H2,1-2H3
InChIKeyPFILPNTYWDCMTK-UHFFFAOYSA-N
MW495.68 g/mol
LogP7.25
Rot. Bonds17

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

ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate (PubChem CID 141074561) has the molecular formula C31H42FNO3 and a molecular weight of 495.68 g/mol. Its IUPAC name is ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate
PubChem CID141074561
Molecular FormulaC31H42FNO3
Molecular Weight495.68 g/mol
Exact Mass495.31
IUPAC Nameethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate
SMILESCCCCCCCCCCC#Cc1ccc(CN(CCc2ccccc2F)OCC(=O)OCC)cc1
InChIInChI=1S/C31H42FNO3/c1-3-5-6-7-8-9-10-11-12-13-16-27-19-21-28(22-20-27)25-33(36-26-31(34)35-4-2)24-23-29-17-14-15-18-30(29)32/h14-15,17-22H,3-12,23-26H2,1-2H3
InChIKeyPFILPNTYWDCMTK-UHFFFAOYSA-N
XLogP7.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 57.25
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate?
The IUPAC name of ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate (CID 141074561) is ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate?
The canonical SMILES for ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate is CCCCCCCCCCC#Cc1ccc(CN(CCc2ccccc2F)OCC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate?
The InChIKey is PFILPNTYWDCMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FNO3/c1-3-5-6-7-8-9-10-11-12-13-16-27-19-21-28(22-20-27)25-33(36-26-31(34)35-4-2)24-23-29-17-14-15-18-30(29)32/h14-15,17-22H,3-12,23-26H2,1-2H3.
What are the key properties of ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate?
ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate has a molecular weight of 495.68 g/mol, XLogP of 7.25, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-dodec-1-ynylphenyl)methyl-[2-(2-fluorophenyl)ethyl]amino]oxyacetate is sourced from PubChem (CID 141074561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).