methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate

C21H18O4 — CID 3252015

IUPACmethyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C=C(c3ccc(C)cc3C)OC2=O)cc1
InChIInChI=1S/C21H18O4/c1-13-4-9-18(14(2)10-13)19-12-17(21(23)25-19)11-15-5-7-16(8-6-15)20(22)24-3/h4-12H,1-3H3
InChIKeyVTLYQFXUTBBFIM-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.07
Rot. Bonds3

About methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate

methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate (PubChem CID 3252015) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
PubChem CID3252015
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Namemethyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C=C(c3ccc(C)cc3C)OC2=O)cc1
InChIInChI=1S/C21H18O4/c1-13-4-9-18(14(2)10-13)19-12-17(21(23)25-19)11-15-5-7-16(8-6-15)20(22)24-3/h4-12H,1-3H3
InChIKeyVTLYQFXUTBBFIM-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 126059801
methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate
CID 94845332
methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 1356530
5-(2,4-dimethylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 890303
(3E)-3-[(3-chlorophenyl)methylidene]-5-(2,4-dimethylphenyl)furan-2-one
CID 126058718
(3E)-5-(2,4-dimethylphenyl)-3-[(4-methyl-3-nitrophenyl)methylidene]furan-2-one
CID 2277449
3-[N-(2-cyanoethyl)-4-[(Z)-[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]anilino]propanenitrile
CID 6149702
(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one
CID 2188479
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(2,5-dimethylphenyl)furan-2-one
CID 2190362
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958
methyl 4-[(Z)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoate
CID 2697308
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate (CID 3252015) is methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2C=C(c3ccc(C)cc3C)OC2=O)cc1.
What is the InChIKey of methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
The InChIKey is VTLYQFXUTBBFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-13-4-9-18(14(2)10-13)19-12-17(21(23)25-19)11-15-5-7-16(8-6-15)20(22)24-3/h4-12H,1-3H3.
What are the key properties of methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate has a molecular weight of 334.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate is sourced from PubChem (CID 3252015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).