4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile

C17H11NO2 — CID 157475625

IUPAC4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile
SMILESCc1ccc2c(c1)O/C(=C\c1ccc(C#N)cc1)C2=O
InChIInChI=1S/C17H11NO2/c1-11-2-7-14-15(8-11)20-16(17(14)19)9-12-3-5-13(10-18)6-4-12/h2-9H,1H3/b16-9-
InChIKeyZKIYYOJKEMIJLM-SXGWCWSVSA-N
MW261.28 g/mol
LogP3.48
Rot. Bonds1

About 4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile

4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile (PubChem CID 157475625) has the molecular formula C17H11NO2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile
PubChem CID157475625
Molecular FormulaC17H11NO2
Molecular Weight261.28 g/mol
Exact Mass261.08
IUPAC Name4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile
SMILESCc1ccc2c(c1)O/C(=C\c1ccc(C#N)cc1)C2=O
InChIInChI=1S/C17H11NO2/c1-11-2-7-14-15(8-11)20-16(17(14)19)9-12-3-5-13(10-18)6-4-12/h2-9H,1H3/b16-9-
InChIKeyZKIYYOJKEMIJLM-SXGWCWSVSA-N
XLogP3.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
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-[(4-bromophenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823524
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-1-benzofuran-3-one
CID 18823534
(2E)-5-methyl-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 91988248
2-[(4-methylphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266063
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methylphenyl)methoxy]-1-benzofuran-3-one
CID 2021193
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 47241499
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
6-methyl-1-benzofuran-2,3-dione
CID 14737142
6-[(2,5-dimethylphenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3323511
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile (CID 157475625) is 4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile is Cc1ccc2c(c1)O/C(=C\c1ccc(C#N)cc1)C2=O.
What is the InChIKey of 4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile?
The InChIKey is ZKIYYOJKEMIJLM-SXGWCWSVSA-N. The full InChI is InChI=1S/C17H11NO2/c1-11-2-7-14-15(8-11)20-16(17(14)19)9-12-3-5-13(10-18)6-4-12/h2-9H,1H3/b16-9-.
What are the key properties of 4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile?
4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile has a molecular weight of 261.28 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(6-methyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzonitrile is sourced from PubChem (CID 157475625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).