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

C22H15NO5 — CID 3938574

IUPAC[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccncc2)C3=O)c1
InChIInChI=1S/C22H15NO5/c1-26-16-4-2-3-15(12-16)22(25)27-17-5-6-18-19(13-17)28-20(21(18)24)11-14-7-9-23-10-8-14/h2-13H,1H3
InChIKeyHBTZDWFGIYVGQQ-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.93
Rot. Bonds4

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

[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate (PubChem CID 3938574) has the molecular formula C22H15NO5 and a molecular weight of 373.36 g/mol. Its IUPAC name is [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
PubChem CID3938574
Molecular FormulaC22H15NO5
Molecular Weight373.36 g/mol
Exact Mass373.10
IUPAC Name[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccncc2)C3=O)c1
InChIInChI=1S/C22H15NO5/c1-26-16-4-2-3-15(12-16)22(25)27-17-5-6-18-19(13-17)28-20(21(18)24)11-14-7-9-23-10-8-14/h2-13H,1H3
InChIKeyHBTZDWFGIYVGQQ-UHFFFAOYSA-N
XLogP3.93
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-4-ylmethylidene)-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4029131
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate
CID 1192625
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 3720371
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
[2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3682628
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3601084
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 947332
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate?
The IUPAC name of [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate (CID 3938574) is [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate.
What is the SMILES notation for [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate?
The canonical SMILES for [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc3c(c2)OC(=Cc2ccncc2)C3=O)c1.
What is the InChIKey of [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate?
The InChIKey is HBTZDWFGIYVGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5/c1-26-16-4-2-3-15(12-16)22(25)27-17-5-6-18-19(13-17)28-20(21(18)24)11-14-7-9-23-10-8-14/h2-13H,1H3.
What are the key properties of [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate?
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate has a molecular weight of 373.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate is sourced from PubChem (CID 3938574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).