methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate

C21H18O5 — CID 54675949

IUPACmethyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(C)cc2)=C1O)c1ccc(C)cc1
InChIInChI=1S/C21H18O5/c1-12-4-8-14(9-5-12)16-18(22)19(26-21(16)24)17(20(23)25-3)15-10-6-13(2)7-11-15/h4-11,22H,1-3H3/b19-17+
InChIKeyQDCOZQJSQYAOCF-HTXNQAPBSA-N
MW350.37 g/mol
LogP3.71
Rot. Bonds3

About methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate

methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate (PubChem CID 54675949) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate
PubChem CID54675949
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Namemethyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc(C)cc2)=C1O)c1ccc(C)cc1
InChIInChI=1S/C21H18O5/c1-12-4-8-14(9-5-12)16-18(22)19(26-21(16)24)17(20(23)25-3)15-10-6-13(2)7-11-15/h4-11,22H,1-3H3/b19-17+
InChIKeyQDCOZQJSQYAOCF-HTXNQAPBSA-N
XLogP3.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.71
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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Related Compounds

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CID 54690323
U-96988
CID 54686718
Methyl 2-(3,5-dioxo-4-phenyl-2-furylidene)-2-phenylacetate
CID 54699186
(alphaE)-alpha-(3-Hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)benzeneacetic acid
CID 54682513
4-hydroxy-6-(2-phenylethyl)-3-(1-phenylpropyl)-2H-pyran-2-one
CID 54688880
Flavipesin B
CID 127035651
4-(4-fluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 20826014
4-hydroxy-3-(1-phenylpropyl)-6,7-dihydro-5H-cyclopenta[b]pyran-2-one
CID 54680835
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 69087421
4-(2-fluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one
CID 118721967
Ustalic acid
CID 21680754
4-Hydroxy-3-phenylfuran-2(5H)-one
CID 54694085

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate?
The IUPAC name of methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate (CID 54675949) is methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate.
What is the SMILES notation for methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate?
The canonical SMILES for methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate is COC(=O)/C(=C1/OC(=O)C(c2ccc(C)cc2)=C1O)c1ccc(C)cc1.
What is the InChIKey of methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate?
The InChIKey is QDCOZQJSQYAOCF-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H18O5/c1-12-4-8-14(9-5-12)16-18(22)19(26-21(16)24)17(20(23)25-3)15-10-6-13(2)7-11-15/h4-11,22H,1-3H3/b19-17+.
What are the key properties of methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate?
methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate has a molecular weight of 350.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-hydroxy-4-(4-methylphenyl)-5-oxofuran-2-ylidene]-2-(4-methylphenyl)acetate is sourced from PubChem (CID 54675949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).