2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one

C22H16O3 — CID 141411814

IUPAC2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one
SMILESCc1ccc(-c2cc3c(cc2O)OC(=Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C22H16O3/c1-14-7-9-16(10-8-14)17-12-18-20(13-19(17)23)25-21(22(18)24)11-15-5-3-2-4-6-15/h2-13,23H,1H3
InChIKeyRXXXEVLIYFOVAO-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.98
Rot. Bonds2

About 2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one

2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one (PubChem CID 141411814) has the molecular formula C22H16O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one
PubChem CID141411814
Molecular FormulaC22H16O3
Molecular Weight328.37 g/mol
Exact Mass328.11
IUPAC Name2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one
SMILESCc1ccc(-c2cc3c(cc2O)OC(=Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C22H16O3/c1-14-7-9-16(10-8-14)17-12-18-20(13-19(17)23)25-21(22(18)24)11-15-5-3-2-4-6-15/h2-13,23H,1H3
InChIKeyRXXXEVLIYFOVAO-UHFFFAOYSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-5,6-dimethyl-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 18823789
(2Z)-2-benzylidene-5-(4-fluorophenyl)-6-methoxy-1-benzofuran-3-one
CID 86342289
(2Z)-2-[(2-hydroxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823576
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
(2Z)-2-[(4-bromophenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823524
(2Z)-4,6-dihydroxy-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 90676895
ethyl 2-[[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
CID 6317866
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one
CID 18823534
[3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 3-phenylprop-2-enoate
CID 4022187
[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2021474
2-benzylidene-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265515
(5Z)-5-benzylidene-4-(4-methylphenyl)furan-2-one
CID 102259031

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one?
The IUPAC name of 2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one (CID 141411814) is 2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one.
What is the SMILES notation for 2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one?
The canonical SMILES for 2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one is Cc1ccc(-c2cc3c(cc2O)OC(=Cc2ccccc2)C3=O)cc1.
What is the InChIKey of 2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one?
The InChIKey is RXXXEVLIYFOVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3/c1-14-7-9-16(10-8-14)17-12-18-20(13-19(17)23)25-21(22(18)24)11-15-5-3-2-4-6-15/h2-13,23H,1H3.
What are the key properties of 2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one?
2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one has a molecular weight of 328.37 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-6-hydroxy-5-(4-methylphenyl)-1-benzofuran-3-one is sourced from PubChem (CID 141411814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).