methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate

C19H13ClO5 — CID 54675938

IUPACmethyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(Cl)cc2)=C1O)c1ccccc1
InChIInChI=1S/C19H13ClO5/c1-24-18(22)15(11-5-3-2-4-6-11)17-16(21)14(19(23)25-17)12-7-9-13(20)10-8-12/h2-10,21H,1H3/b17-15+
InChIKeyOJTRRBVXKPVKNQ-BMRADRMJSA-N
MW356.76 g/mol
LogP3.75
Rot. Bonds3

About methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate

methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate (PubChem CID 54675938) has the molecular formula C19H13ClO5 and a molecular weight of 356.76 g/mol. Its IUPAC name is methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate
PubChem CID54675938
Molecular FormulaC19H13ClO5
Molecular Weight356.76 g/mol
Exact Mass356.05
IUPAC Namemethyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(Cl)cc2)=C1O)c1ccccc1
InChIInChI=1S/C19H13ClO5/c1-24-18(22)15(11-5-3-2-4-6-11)17-16(21)14(19(23)25-17)12-7-9-13(20)10-8-12/h2-10,21H,1H3/b17-15+
InChIKeyOJTRRBVXKPVKNQ-BMRADRMJSA-N
XLogP3.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate?
The IUPAC name of methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate (CID 54675938) is methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate.
What is the SMILES notation for methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate?
The canonical SMILES for methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate is COC(=O)/C(=C1/OC(=O)C(c2ccc(Cl)cc2)=C1O)c1ccccc1.
What is the InChIKey of methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate?
The InChIKey is OJTRRBVXKPVKNQ-BMRADRMJSA-N. The full InChI is InChI=1S/C19H13ClO5/c1-24-18(22)15(11-5-3-2-4-6-11)17-16(21)14(19(23)25-17)12-7-9-13(20)10-8-12/h2-10,21H,1H3/b17-15+.
What are the key properties of methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate?
methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate has a molecular weight of 356.76 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[4-(4-chlorophenyl)-3-hydroxy-5-oxofuran-2-ylidene]-2-phenylacetate is sourced from PubChem (CID 54675938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).