2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid

C22H19F3O4 — CID 163274478

IUPAC2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid
SMILESC=C(CC(=O)OC1(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCC1)C(=O)O
InChIInChI=1S/C22H19F3O4/c1-14(20(27)28)13-19(26)29-21(11-2-12-21)17-7-3-15(4-8-17)16-5-9-18(10-6-16)22(23,24)25/h3-10H,1-2,11-13H2,(H,27,28)
InChIKeyPWWCQEISCCHJJD-UHFFFAOYSA-N
MW404.38 g/mol
LogP5.33
Rot. Bonds6

About 2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid

2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid (PubChem CID 163274478) has the molecular formula C22H19F3O4 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid
PubChem CID163274478
Molecular FormulaC22H19F3O4
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid
SMILESC=C(CC(=O)OC1(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCC1)C(=O)O
InChIInChI=1S/C22H19F3O4/c1-14(20(27)28)13-19(26)29-21(11-2-12-21)17-7-3-15(4-8-17)16-5-9-18(10-6-16)22(23,24)25/h3-10H,1-2,11-13H2,(H,27,28)
InChIKeyPWWCQEISCCHJJD-UHFFFAOYSA-N
XLogP5.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274458
4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274469
3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid
CID 167462540
2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid
CID 163274480
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate
CID 167462554
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
4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid
CID 168744688
2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537735
2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid
CID 166098884
1-[3-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 42601467

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of 2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid (CID 163274478) is 2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for 2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for 2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid is C=C(CC(=O)OC1(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCC1)C(=O)O.
What is the InChIKey of 2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid?
The InChIKey is PWWCQEISCCHJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O4/c1-14(20(27)28)13-19(26)29-21(11-2-12-21)17-7-3-15(4-8-17)16-5-9-18(10-6-16)22(23,24)25/h3-10H,1-2,11-13H2,(H,27,28).
What are the key properties of 2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid?
2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid has a molecular weight of 404.38 g/mol, XLogP of 5.33, 6 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-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 163274478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).