ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate

C16H15ClO5 — CID 54584602

IUPACethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO5/c1-2-20-14(18)16-11(7-8-21-15(16)19)9-22-13(16)10-3-5-12(17)6-4-10/h3-7,13H,2,8-9H2,1H3
InChIKeyJTURMADTTUEYJL-UHFFFAOYSA-N
MW322.74 g/mol
LogP2.44
Rot. Bonds3

About ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate

ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (PubChem CID 54584602) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
PubChem CID54584602
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Nameethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO5/c1-2-20-14(18)16-11(7-8-21-15(16)19)9-22-13(16)10-3-5-12(17)6-4-10/h3-7,13H,2,8-9H2,1H3
InChIKeyJTURMADTTUEYJL-UHFFFAOYSA-N
XLogP2.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (CID 54584602) is ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is CCOC(=O)C12C(=O)OCC=C1COC2c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The InChIKey is JTURMADTTUEYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-2-20-14(18)16-11(7-8-21-15(16)19)9-22-13(16)10-3-5-12(17)6-4-10/h3-7,13H,2,8-9H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate has a molecular weight of 322.74 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is sourced from PubChem (CID 54584602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).