[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate

C19H17NO4 — CID 2024820

IUPAC[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O
InChIInChI=1S/C19H17NO4/c1-19(2,3)18(22)23-13-6-7-14-15(10-13)24-16(17(14)21)9-12-5-4-8-20-11-12/h4-11H,1-3H3/b16-9-
InChIKeyNOOYXKFGPZCEOT-SXGWCWSVSA-N
MW323.35 g/mol
LogP3.65
Rot. Bonds2

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

[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate (PubChem CID 2024820) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
PubChem CID2024820
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O
InChIInChI=1S/C19H17NO4/c1-19(2,3)18(22)23-13-6-7-14-15(10-13)24-16(17(14)21)9-12-5-4-8-20-11-12/h4-11H,1-3H3/b16-9-
InChIKeyNOOYXKFGPZCEOT-SXGWCWSVSA-N
XLogP3.65
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.65
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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Related Compounds

[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 3512764
[(2E)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2021474
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 95015810
[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 5264094
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 4861173
[3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 3714815
[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 163079996
[3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 3952799
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3938574
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 947332
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate (CID 2024820) is [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O.
What is the InChIKey of [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
The InChIKey is NOOYXKFGPZCEOT-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H17NO4/c1-19(2,3)18(22)23-13-6-7-14-15(10-13)24-16(17(14)21)9-12-5-4-8-20-11-12/h4-11H,1-3H3/b16-9-.
What are the key properties of [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate?
[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate has a molecular weight of 323.35 g/mol, XLogP of 3.65, 2 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-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 2024820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).