2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid

C18H15F3O4 — CID 163274480

IUPAC2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid
SMILESC=C(CC(=O)OC1(c2ccc(C#CC(F)(F)F)cc2)CCC1)C(=O)O
InChIInChI=1S/C18H15F3O4/c1-12(16(23)24)11-15(22)25-17(8-2-9-17)14-5-3-13(4-6-14)7-10-18(19,20)21/h3-6H,1-2,8-9,11H2,(H,23,24)
InChIKeySMRJXYOZWQACFF-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.55
Rot. Bonds5

About 2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid

2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid (PubChem CID 163274480) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is 2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid
PubChem CID163274480
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid
SMILESC=C(CC(=O)OC1(c2ccc(C#CC(F)(F)F)cc2)CCC1)C(=O)O
InChIInChI=1S/C18H15F3O4/c1-12(16(23)24)11-15(22)25-17(8-2-9-17)14-5-3-13(4-6-14)7-10-18(19,20)21/h3-6H,1-2,8-9,11H2,(H,23,24)
InChIKeySMRJXYOZWQACFF-UHFFFAOYSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274431
2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid
CID 163274478
4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274469
4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274458
3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid
CID 167462540
4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid
CID 168744688
4-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate
CID 163274373
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate
CID 167462554
[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017405
1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate
CID 163274363
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
CID 167462558
2-[1-(4-cyanophenyl)cyclobutyl]oxy-3,3-dimethylbutanoic acid
CID 67365914

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of 2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid (CID 163274480) is 2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for 2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for 2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid is C=C(CC(=O)OC1(c2ccc(C#CC(F)(F)F)cc2)CCC1)C(=O)O.
What is the InChIKey of 2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid?
The InChIKey is SMRJXYOZWQACFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4/c1-12(16(23)24)11-15(22)25-17(8-2-9-17)14-5-3-13(4-6-14)7-10-18(19,20)21/h3-6H,1-2,8-9,11H2,(H,23,24).
What are the key properties of 2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid?
2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid has a molecular weight of 352.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 163274480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).