[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate

C21H13NO4 — CID 2012042

IUPAC[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccccc1
InChIInChI=1S/C21H13NO4/c23-20-17-7-6-16(25-21(24)15-4-2-1-3-5-15)13-18(17)26-19(20)12-14-8-10-22-11-9-14/h1-13H/b19-12-
InChIKeyHJEUUIBKBPXGFF-UNOMPAQXSA-N
MW343.34 g/mol
LogP3.92
Rot. Bonds3

About [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate

[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate (PubChem CID 2012042) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate.

Molecular Properties

Compound Name[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate
PubChem CID2012042
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate
SMILESO=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccccc1
InChIInChI=1S/C21H13NO4/c23-20-17-7-6-16(25-21(24)15-4-2-1-3-5-15)13-18(17)26-19(20)12-14-8-10-22-11-9-14/h1-13H/b19-12-
InChIKeyHJEUUIBKBPXGFF-UNOMPAQXSA-N
XLogP3.92
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate?
The IUPAC name of [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate (CID 2012042) is [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate.
What is the SMILES notation for [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate?
The canonical SMILES for [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate is O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccccc1.
What is the InChIKey of [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate?
The InChIKey is HJEUUIBKBPXGFF-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H13NO4/c23-20-17-7-6-16(25-21(24)15-4-2-1-3-5-15)13-18(17)26-19(20)12-14-8-10-22-11-9-14/h1-13H/b19-12-.
What are the key properties of [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate?
[(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate has a molecular weight of 343.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] benzoate is sourced from PubChem (CID 2012042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).