4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid

C16H16F2O4 — CID 163274469

IUPAC4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OC1(c2ccc(C(F)F)cc2)CCC1)C(=O)O
InChIInChI=1S/C16H16F2O4/c1-10(15(20)21)9-13(19)22-16(7-2-8-16)12-5-3-11(4-6-12)14(17)18/h3-6,14H,1-2,7-9H2,(H,20,21)
InChIKeyVHJAEENWHOQYIX-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.58
Rot. Bonds6

About 4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid

4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid (PubChem CID 163274469) has the molecular formula C16H16F2O4 and a molecular weight of 310.30 g/mol. Its IUPAC name is 4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
PubChem CID163274469
Molecular FormulaC16H16F2O4
Molecular Weight310.30 g/mol
Exact Mass310.10
IUPAC Name4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OC1(c2ccc(C(F)F)cc2)CCC1)C(=O)O
InChIInChI=1S/C16H16F2O4/c1-10(15(20)21)9-13(19)22-16(7-2-8-16)12-5-3-11(4-6-12)14(17)18/h3-6,14H,1-2,7-9H2,(H,20,21)
InChIKeyVHJAEENWHOQYIX-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.58
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
2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid
CID 163274478
2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid
CID 163274480
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-O-[1-(3,5-dichlorophenyl)cyclobutyl] 1-O-methyl 2-methylidenebutanedioate
CID 163274373
4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid
CID 168744688
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate
CID 167462554
[1-(4-hydroxyphenyl)cyclopentyl] 2-methylprop-2-enoate
CID 168800149
methyl 2-hydroxy-2-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]acetate
CID 117108668
[1-[3-bromo-4-[1-(3-fluorobutanoyloxy)cyclohexyl]phenyl]cyclohexyl] 3-fluorobutanoate
CID 57105290
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
CID 167462558

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid (CID 163274469) is 4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)OC1(c2ccc(C(F)F)cc2)CCC1)C(=O)O.
What is the InChIKey of 4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid?
The InChIKey is VHJAEENWHOQYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O4/c1-10(15(20)21)9-13(19)22-16(7-2-8-16)12-5-3-11(4-6-12)14(17)18/h3-6,14H,1-2,7-9H2,(H,20,21).
What are the key properties of 4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid?
4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid has a molecular weight of 310.30 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 163274469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).