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

C21H18O4 — CID 126059801

IUPACmethyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\C=C(c3ccc(C)c(C)c3)OC2=O)cc1
InChIInChI=1S/C21H18O4/c1-13-4-7-17(10-14(13)2)19-12-18(21(23)25-19)11-15-5-8-16(9-6-15)20(22)24-3/h4-12H,1-3H3/b18-11+
InChIKeyCGKSPMVBJQQDLY-WOJGMQOQSA-N
MW334.37 g/mol
LogP4.07
Rot. Bonds3

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

methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate (PubChem CID 126059801) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
PubChem CID126059801
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Namemethyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\C=C(c3ccc(C)c(C)c3)OC2=O)cc1
InChIInChI=1S/C21H18O4/c1-13-4-7-17(10-14(13)2)19-12-18(21(23)25-19)11-15-5-8-16(9-6-15)20(22)24-3/h4-12H,1-3H3/b18-11+
InChIKeyCGKSPMVBJQQDLY-WOJGMQOQSA-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'}

Analyze methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate
CID 94845332
methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 3252015
methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 1356530
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one
CID 5455822
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3Z)-5-(4-bromophenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 2256990
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
5-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]furan-2-one
CID 899734
3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123618
methyl 2-(3,4-dimethylphenyl)-4,5-dioxofuran-3-carboxylate
CID 116851706
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182
[4-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 877505

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate (CID 126059801) is methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\C=C(c3ccc(C)c(C)c3)OC2=O)cc1.
What is the InChIKey of methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
The InChIKey is CGKSPMVBJQQDLY-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18O4/c1-13-4-7-17(10-14(13)2)19-12-18(21(23)25-19)11-15-5-8-16(9-6-15)20(22)24-3/h4-12H,1-3H3/b18-11+.
What are the key properties of methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
methyl 4-[(E)-[5-(3,4-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-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate is sourced from PubChem (CID 126059801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).