ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate

C14H13ClO4 — CID 102503530

IUPACethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1C/C(=C(/Cl)c2ccccc2)C(=O)O1
InChIInChI=1S/C14H13ClO4/c1-2-18-14(17)11-8-10(13(16)19-11)12(15)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3/b12-10-
InChIKeyQKQDHWMXIXEJPB-BENRWUELSA-N
MW280.71 g/mol
LogP2.52
Rot. Bonds3

About ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate

ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate (PubChem CID 102503530) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate
PubChem CID102503530
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Nameethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate
SMILESCCOC(=O)C1C/C(=C(/Cl)c2ccccc2)C(=O)O1
InChIInChI=1S/C14H13ClO4/c1-2-18-14(17)11-8-10(13(16)19-11)12(15)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3/b12-10-
InChIKeyQKQDHWMXIXEJPB-BENRWUELSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate?
The IUPAC name of ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate (CID 102503530) is ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate is CCOC(=O)C1C/C(=C(/Cl)c2ccccc2)C(=O)O1.
What is the InChIKey of ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate?
The InChIKey is QKQDHWMXIXEJPB-BENRWUELSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-2-18-14(17)11-8-10(13(16)19-11)12(15)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3/b12-10-.
What are the key properties of ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate?
ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 102503530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).