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

C17H18F2O4 — CID 163274431

IUPAC4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OC1(c2ccc(C(C)(F)F)cc2)CCC1)C(=O)O
InChIInChI=1S/C17H18F2O4/c1-11(15(21)22)10-14(20)23-17(8-3-9-17)13-6-4-12(5-7-13)16(2,18)19/h4-7H,1,3,8-10H2,2H3,(H,21,22)
InChIKeyXVLYSGRIISHWSP-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.75
Rot. Bonds6

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

4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid (PubChem CID 163274431) has the molecular formula C17H18F2O4 and a molecular weight of 324.32 g/mol. Its IUPAC name is 4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
PubChem CID163274431
Molecular FormulaC17H18F2O4
Molecular Weight324.32 g/mol
Exact Mass324.12
IUPAC Name4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OC1(c2ccc(C(C)(F)F)cc2)CCC1)C(=O)O
InChIInChI=1S/C17H18F2O4/c1-11(15(21)22)10-14(20)23-17(8-3-9-17)13-6-4-12(5-7-13)16(2,18)19/h4-7H,1,3,8-10H2,2H3,(H,21,22)
InChIKeyXVLYSGRIISHWSP-UHFFFAOYSA-N
XLogP3.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid (CID 163274431) is 4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)OC1(c2ccc(C(C)(F)F)cc2)CCC1)C(=O)O.
What is the InChIKey of 4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid?
The InChIKey is XVLYSGRIISHWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2O4/c1-11(15(21)22)10-14(20)23-17(8-3-9-17)13-6-4-12(5-7-13)16(2,18)19/h4-7H,1,3,8-10H2,2H3,(H,21,22).
What are the key properties of 4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid?
4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid has a molecular weight of 324.32 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 163274431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).