(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate

C22H14O4 — CID 4272107

IUPAC(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccccc1)C2=O)c1ccccc1
InChIInChI=1S/C22H14O4/c23-21-18-12-11-17(25-22(24)16-9-5-2-6-10-16)14-19(18)26-20(21)13-15-7-3-1-4-8-15/h1-14H
InChIKeyPWITVBRFSDZGKB-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.52
Rot. Bonds3

About (2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate

(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate (PubChem CID 4272107) has the molecular formula C22H14O4 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate.

Molecular Properties

Compound Name(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
PubChem CID4272107
Molecular FormulaC22H14O4
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
SMILESO=C(Oc1ccc2c(c1)OC(=Cc1ccccc1)C2=O)c1ccccc1
InChIInChI=1S/C22H14O4/c23-21-18-12-11-17(25-22(24)16-9-5-2-6-10-16)14-19(18)26-20(21)13-15-7-3-1-4-8-15/h1-14H
InChIKeyPWITVBRFSDZGKB-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.52
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

[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2020684
[3-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] benzoate
CID 18835867
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
CID 15480866
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2024380
[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] benzoate
CID 2007971
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
(2-benzylidene-3-oxo-1-benzofuran-6-yl) N,N-diethylcarbamate
CID 5264966
[(2Z)-2-benzylidene-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 6315981
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247

Frequently Asked Questions

What is the IUPAC name of (2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate?
The IUPAC name of (2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate (CID 4272107) is (2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate.
What is the SMILES notation for (2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate?
The canonical SMILES for (2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate is O=C(Oc1ccc2c(c1)OC(=Cc1ccccc1)C2=O)c1ccccc1.
What is the InChIKey of (2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate?
The InChIKey is PWITVBRFSDZGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4/c23-21-18-12-11-17(25-22(24)16-9-5-2-6-10-16)14-19(18)26-20(21)13-15-7-3-1-4-8-15/h1-14H.
What are the key properties of (2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate?
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate has a molecular weight of 342.35 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate is sourced from PubChem (CID 4272107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).