(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid

C13H11ClO4 — CID 142828277

IUPAC(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid
SMILESC[C@H]1/C(=C/c2ccc(Cl)cc2)C(=O)O[C@H]1C(=O)O
InChIInChI=1S/C13H11ClO4/c1-7-10(13(17)18-11(7)12(15)16)6-8-2-4-9(14)5-3-8/h2-7,11H,1H3,(H,15,16)/b10-6-/t7-,11+/m0/s1
InChIKeyHROXUMMAUOHBAR-SKIULYJPSA-N
MW266.68 g/mol
LogP2.37
Rot. Bonds2

About (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid

(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid (PubChem CID 142828277) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid
PubChem CID142828277
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Name(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid
SMILESC[C@H]1/C(=C/c2ccc(Cl)cc2)C(=O)O[C@H]1C(=O)O
InChIInChI=1S/C13H11ClO4/c1-7-10(13(17)18-11(7)12(15)16)6-8-2-4-9(14)5-3-8/h2-7,11H,1H3,(H,15,16)/b10-6-/t7-,11+/m0/s1
InChIKeyHROXUMMAUOHBAR-SKIULYJPSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.37
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 (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid (CID 142828277) is (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid is C[C@H]1/C(=C/c2ccc(Cl)cc2)C(=O)O[C@H]1C(=O)O.
What is the InChIKey of (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid?
The InChIKey is HROXUMMAUOHBAR-SKIULYJPSA-N. The full InChI is InChI=1S/C13H11ClO4/c1-7-10(13(17)18-11(7)12(15)16)6-8-2-4-9(14)5-3-8/h2-7,11H,1H3,(H,15,16)/b10-6-/t7-,11+/m0/s1.
What are the key properties of (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid?
(2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4Z)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 142828277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).