2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C20H20F3NO7 — CID 138549762

IUPAC2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(C(=O)CC(C(C)=O)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO7/c1-11(2)18(28)30-9-8-24-19(29)31-14-6-4-13(5-7-14)16(26)10-15(12(3)25)17(27)20(21,22)23/h4-7,15H,1,8-10H2,2-3H3,(H,24,29)
InChIKeyFOCJBQOAOYOWRB-UHFFFAOYSA-N
MW443.37 g/mol
LogP2.80
Rot. Bonds10

About 2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 138549762) has the molecular formula C20H20F3NO7 and a molecular weight of 443.37 g/mol. Its IUPAC name is 2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID138549762
Molecular FormulaC20H20F3NO7
Molecular Weight443.37 g/mol
Exact Mass443.12
IUPAC Name2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(C(=O)CC(C(C)=O)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO7/c1-11(2)18(28)30-9-8-24-19(29)31-14-6-4-13(5-7-14)16(26)10-15(12(3)25)17(27)20(21,22)23/h4-7,15H,1,8-10H2,2-3H3,(H,24,29)
InChIKeyFOCJBQOAOYOWRB-UHFFFAOYSA-N
XLogP2.80
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746830
2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
[4-[6-(2-methoxyethoxy)-4-oxo-3-(2,2,2-trifluoroacetyl)hexanoyl]phenyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 159085944
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
2-[(3-methylsulfanylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 118588645
2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl 2-methylprop-2-enoate
CID 91694697
2-[(3-methylthiophen-2-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118588646
2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59378635
2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate
CID 118056637

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 138549762) is 2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(=O)CC(C(C)=O)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is FOCJBQOAOYOWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO7/c1-11(2)18(28)30-9-8-24-19(29)31-14-6-4-13(5-7-14)16(26)10-15(12(3)25)17(27)20(21,22)23/h4-7,15H,1,8-10H2,2-3H3,(H,24,29).
What are the key properties of 2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 443.37 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetyl-5,5,5-trifluoro-4-oxopentanoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 138549762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).