[1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate

C33H42F3NO5 — CID 91542484

IUPAC[1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
SMILESCCCCCCCCCCC#Cc1ccc(CN(Cc2ccccc2C(F)(F)F)OOC(=O)C(CC)OC(C)=O)cc1
InChIInChI=1S/C33H42F3NO5/c1-4-6-7-8-9-10-11-12-13-14-17-27-20-22-28(23-21-27)24-37(42-41-32(39)31(5-2)40-26(3)38)25-29-18-15-16-19-30(29)33(34,35)36/h15-16,18-23,31H,4-13,24-25H2,1-3H3
InChIKeyLQWIMBRORBRQQZ-UHFFFAOYSA-N
MW589.70 g/mol
LogP8.32
Rot. Bonds17

About [1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate

[1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate (PubChem CID 91542484) has the molecular formula C33H42F3NO5 and a molecular weight of 589.70 g/mol. Its IUPAC name is [1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
PubChem CID91542484
Molecular FormulaC33H42F3NO5
Molecular Weight589.70 g/mol
Exact Mass589.30
IUPAC Name[1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
SMILESCCCCCCCCCCC#Cc1ccc(CN(Cc2ccccc2C(F)(F)F)OOC(=O)C(CC)OC(C)=O)cc1
InChIInChI=1S/C33H42F3NO5/c1-4-6-7-8-9-10-11-12-13-14-17-27-20-22-28(23-21-27)24-37(42-41-32(39)31(5-2)40-26(3)38)25-29-18-15-16-19-30(29)33(34,35)36/h15-16,18-23,31H,4-13,24-25H2,1-3H3
InChIKeyLQWIMBRORBRQQZ-UHFFFAOYSA-N
XLogP8.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
The IUPAC name of [1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate (CID 91542484) is [1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
The canonical SMILES for [1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate is CCCCCCCCCCC#Cc1ccc(CN(Cc2ccccc2C(F)(F)F)OOC(=O)C(CC)OC(C)=O)cc1.
What is the InChIKey of [1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
The InChIKey is LQWIMBRORBRQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3NO5/c1-4-6-7-8-9-10-11-12-13-14-17-27-20-22-28(23-21-27)24-37(42-41-32(39)31(5-2)40-26(3)38)25-29-18-15-16-19-30(29)33(34,35)36/h15-16,18-23,31H,4-13,24-25H2,1-3H3.
What are the key properties of [1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
[1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate has a molecular weight of 589.70 g/mol, XLogP of 8.32, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-dodec-1-ynylphenyl)methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 91542484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).