2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid

C18H17F3O6 — CID 163274262

IUPAC2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid
SMILESC=C(CC(=O)OC1CCCc2cc(C(F)(F)F)ccc21)C(=O)OCC(=O)O
InChIInChI=1S/C18H17F3O6/c1-10(17(25)26-9-15(22)23)7-16(24)27-14-4-2-3-11-8-12(18(19,20)21)5-6-13(11)14/h5-6,8,14H,1-4,7,9H2,(H,22,23)
InChIKeyOZBRUUUXSKGORL-UHFFFAOYSA-N
MW386.32 g/mol
LogP3.20
Rot. Bonds6

About 2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid

2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid (PubChem CID 163274262) has the molecular formula C18H17F3O6 and a molecular weight of 386.32 g/mol. Its IUPAC name is 2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid
PubChem CID163274262
Molecular FormulaC18H17F3O6
Molecular Weight386.32 g/mol
Exact Mass386.10
IUPAC Name2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid
SMILESC=C(CC(=O)OC1CCCc2cc(C(F)(F)F)ccc21)C(=O)OCC(=O)O
InChIInChI=1S/C18H17F3O6/c1-10(17(25)26-9-15(22)23)7-16(24)27-14-4-2-3-11-8-12(18(19,20)21)5-6-13(11)14/h5-6,8,14H,1-4,7,9H2,(H,22,23)
InChIKeyOZBRUUUXSKGORL-UHFFFAOYSA-N
XLogP3.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid?
The IUPAC name of 2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid (CID 163274262) is 2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid.
What is the SMILES notation for 2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid?
The canonical SMILES for 2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid is C=C(CC(=O)OC1CCCc2cc(C(F)(F)F)ccc21)C(=O)OCC(=O)O.
What is the InChIKey of 2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid?
The InChIKey is OZBRUUUXSKGORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O6/c1-10(17(25)26-9-15(22)23)7-16(24)27-14-4-2-3-11-8-12(18(19,20)21)5-6-13(11)14/h5-6,8,14H,1-4,7,9H2,(H,22,23).
What are the key properties of 2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid?
2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid has a molecular weight of 386.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylidene-4-oxo-4-[[6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]butanoyl]oxyacetic acid is sourced from PubChem (CID 163274262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).