(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one

C21H20O5 — CID 2256976

IUPAC(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one
SMILESCCOc1ccc(/C=C2\C=C(c3cc(OC)ccc3OC)OC2=O)cc1
InChIInChI=1S/C21H20O5/c1-4-25-16-7-5-14(6-8-16)11-15-12-20(26-21(15)22)18-13-17(23-2)9-10-19(18)24-3/h5-13H,4H2,1-3H3/b15-11+
InChIKeyXLTWKZGRZRXQRO-RVDMUPIBSA-N
MW352.39 g/mol
LogP4.08
Rot. Bonds6

About (3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one

(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one (PubChem CID 2256976) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one
PubChem CID2256976
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one
SMILESCCOc1ccc(/C=C2\C=C(c3cc(OC)ccc3OC)OC2=O)cc1
InChIInChI=1S/C21H20O5/c1-4-25-16-7-5-14(6-8-16)11-15-12-20(26-21(15)22)18-13-17(23-2)9-10-19(18)24-3/h5-13H,4H2,1-3H3/b15-11+
InChIKeyXLTWKZGRZRXQRO-RVDMUPIBSA-N
XLogP4.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 1356530
(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258161
3-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3114214
(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one
CID 6313006
5-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylidene)furan-2-one
CID 782127
3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one
CID 867776
3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 3120319
(3E)-3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 785278
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958
3-[(4-ethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123621
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one (CID 2256976) is (3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one is CCOc1ccc(/C=C2\C=C(c3cc(OC)ccc3OC)OC2=O)cc1.
What is the InChIKey of (3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one?
The InChIKey is XLTWKZGRZRXQRO-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H20O5/c1-4-25-16-7-5-14(6-8-16)11-15-12-20(26-21(15)22)18-13-17(23-2)9-10-19(18)24-3/h5-13H,4H2,1-3H3/b15-11+.
What are the key properties of (3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one?
(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one has a molecular weight of 352.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one is sourced from PubChem (CID 2256976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).