[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate

C26H22O4 — CID 2021474

IUPAC[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C/c1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C26H22O4/c1-26(2,3)25(28)29-20-13-14-21-22(16-20)30-23(24(21)27)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-16H,1-3H3/b23-15+
InChIKeyDQYJVKPUKODMLQ-HZHRSRAPSA-N
MW398.46 g/mol
LogP5.92
Rot. Bonds3

About [(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate

[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate (PubChem CID 2021474) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
PubChem CID2021474
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C/c1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C26H22O4/c1-26(2,3)25(28)29-20-13-14-21-22(16-20)30-23(24(21)27)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-16H,1-3H3/b23-15+
InChIKeyDQYJVKPUKODMLQ-HZHRSRAPSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 6535709
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 95015810
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4022187
[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2024820
[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2-methoxybenzoate
CID 2015493
[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 163079996
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 5264094
ethyl (2S)-2-[[(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 40654821
ethyl 2-[[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 3994261
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2E)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2009795
6-phenylmethoxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3974809

Frequently Asked Questions

What is the IUPAC name of [(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate (CID 2021474) is [(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C/c1ccc(-c3ccccc3)cc1)C2=O.
What is the InChIKey of [(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The InChIKey is DQYJVKPUKODMLQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H22O4/c1-26(2,3)25(28)29-20-13-14-21-22(16-20)30-23(24(21)27)15-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-16H,1-3H3/b23-15+.
What are the key properties of [(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate has a molecular weight of 398.46 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 2021474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).