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

C21H18O6 — CID 1356530

IUPACmethyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C=C(c3cc(OC)ccc3OC)OC2=O)cc1
InChIInChI=1S/C21H18O6/c1-24-16-8-9-18(25-2)17(12-16)19-11-15(21(23)27-19)10-13-4-6-14(7-5-13)20(22)26-3/h4-12H,1-3H3
InChIKeyJPMOCVHPIDATFT-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.47
Rot. Bonds5

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

methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate (PubChem CID 1356530) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
PubChem CID1356530
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Namemethyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C=C(c3cc(OC)ccc3OC)OC2=O)cc1
InChIInChI=1S/C21H18O6/c1-24-16-8-9-18(25-2)17(12-16)19-11-15(21(23)27-19)10-13-4-6-14(7-5-13)20(22)26-3/h4-12H,1-3H3
InChIKeyJPMOCVHPIDATFT-UHFFFAOYSA-N
XLogP3.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one
CID 2256976
(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258161
methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 3252015
methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate
CID 94845332
methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 126059801
5-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylidene)furan-2-one
CID 782127
3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one
CID 867776
(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one
CID 6313006
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958
(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 2256899
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate (CID 1356530) is methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2C=C(c3cc(OC)ccc3OC)OC2=O)cc1.
What is the InChIKey of methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
The InChIKey is JPMOCVHPIDATFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-24-16-8-9-18(25-2)17(12-16)19-11-15(21(23)27-19)10-13-4-6-14(7-5-13)20(22)26-3/h4-12H,1-3H3.
What are the key properties of methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate?
methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate has a molecular weight of 366.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate is sourced from PubChem (CID 1356530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).