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

C21H20O4 — CID 2188479

IUPAC(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one
SMILESCOc1cccc(/C=C2\C=C(c3cc(C)ccc3C)OC2=O)c1OC
InChIInChI=1S/C21H20O4/c1-13-8-9-14(2)17(10-13)19-12-16(21(22)25-19)11-15-6-5-7-18(23-3)20(15)24-4/h5-12H,1-4H3/b16-11+
InChIKeySYKNWHHQUNGRSD-LFIBNONCSA-N
MW336.39 g/mol
LogP4.30
Rot. Bonds4

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

(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one (PubChem CID 2188479) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one
PubChem CID2188479
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one
SMILESCOc1cccc(/C=C2\C=C(c3cc(C)ccc3C)OC2=O)c1OC
InChIInChI=1S/C21H20O4/c1-13-8-9-14(2)17(10-13)19-12-16(21(22)25-19)11-15-6-5-7-18(23-3)20(15)24-4/h5-12H,1-4H3/b16-11+
InChIKeySYKNWHHQUNGRSD-LFIBNONCSA-N
XLogP4.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.30
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

3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 867927
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-5-(2,4-dimethylphenyl)furan-2-one
CID 20831433
(3E)-5-(2,5-dimethylphenyl)-3-[(3-methoxyphenyl)methylidene]furan-2-one
CID 126060625
3-[(2,6-dichlorophenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one
CID 3114220
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(2,5-dimethylphenyl)furan-2-one
CID 2190362
(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxy-4-methylphenyl)furan-2-one
CID 58237972
(3E)-3-[(3-chlorophenyl)methylidene]-5-(2,4-dimethylphenyl)furan-2-one
CID 126058718
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958
3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2860642
(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
[2-methoxy-6-[[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2880838
(3E)-5-(2,4-dimethylphenyl)-3-[(4-hydroxyphenyl)methylidene]furan-2-one
CID 126066200

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one?
The IUPAC name of (3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one (CID 2188479) is (3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one?
The canonical SMILES for (3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one is COc1cccc(/C=C2\C=C(c3cc(C)ccc3C)OC2=O)c1OC.
What is the InChIKey of (3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one?
The InChIKey is SYKNWHHQUNGRSD-LFIBNONCSA-N. The full InChI is InChI=1S/C21H20O4/c1-13-8-9-14(2)17(10-13)19-12-16(21(22)25-19)11-15-6-5-7-18(23-3)20(15)24-4/h5-12H,1-4H3/b16-11+.
What are the key properties of (3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one?
(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one has a molecular weight of 336.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,3-dimethoxyphenyl)methylidene]-5-(2,5-dimethylphenyl)furan-2-one is sourced from PubChem (CID 2188479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).