(3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one

C26H22O3 — CID 126062019

IUPAC(3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)O2)cc1C
InChIInChI=1S/C26H22O3/c1-18-8-11-22(14-19(18)2)25-16-23(26(27)29-25)15-20-9-12-24(13-10-20)28-17-21-6-4-3-5-7-21/h3-16H,17H2,1-2H3/b23-15+
InChIKeyZYICKJHZHMHUJP-HZHRSRAPSA-N
MW382.46 g/mol
LogP5.86
Rot. Bonds5

About (3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one

(3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one (PubChem CID 126062019) has the molecular formula C26H22O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
PubChem CID126062019
Molecular FormulaC26H22O3
Molecular Weight382.46 g/mol
Exact Mass382.16
IUPAC Name(3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
SMILESCc1ccc(C2=C/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)O2)cc1C
InChIInChI=1S/C26H22O3/c1-18-8-11-22(14-19(18)2)25-16-23(26(27)29-25)15-20-9-12-24(13-10-20)28-17-21-6-4-3-5-7-21/h3-16H,17H2,1-2H3/b23-15+
InChIKeyZYICKJHZHMHUJP-HZHRSRAPSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-phenyl-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 3664986
5-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 5140371
(3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one
CID 126059912
3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 3120319
(3E)-3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 785278
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096
methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 126059801
3-[(4-ethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123621
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3127564
(3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 2277451
3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123618
(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one (CID 126062019) is (3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one is Cc1ccc(C2=C/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)O2)cc1C.
What is the InChIKey of (3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one?
The InChIKey is ZYICKJHZHMHUJP-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H22O3/c1-18-8-11-22(14-19(18)2)25-16-23(26(27)29-25)15-20-9-12-24(13-10-20)28-17-21-6-4-3-5-7-21/h3-16H,17H2,1-2H3/b23-15+.
What are the key properties of (3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one?
(3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one has a molecular weight of 382.46 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one is sourced from PubChem (CID 126062019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).