[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate

C22H15NO5 — CID 1192625

IUPAC[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate
SMILESCOc1ccc(/C=C2\Oc3cc(OC(=O)c4ccncc4)ccc3C2=O)cc1
InChIInChI=1S/C22H15NO5/c1-26-16-4-2-14(3-5-16)12-20-21(24)18-7-6-17(13-19(18)28-20)27-22(25)15-8-10-23-11-9-15/h2-13H,1H3/b20-12-
InChIKeyVYGONSHFAUPLFO-NDENLUEZSA-N
MW373.36 g/mol
LogP3.93
Rot. Bonds4

About [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate

[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate (PubChem CID 1192625) has the molecular formula C22H15NO5 and a molecular weight of 373.36 g/mol. Its IUPAC name is [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate
PubChem CID1192625
Molecular FormulaC22H15NO5
Molecular Weight373.36 g/mol
Exact Mass373.10
IUPAC Name[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate
SMILESCOc1ccc(/C=C2\Oc3cc(OC(=O)c4ccncc4)ccc3C2=O)cc1
InChIInChI=1S/C22H15NO5/c1-26-16-4-2-14(3-5-16)12-20-21(24)18-7-6-17(13-19(18)28-20)27-22(25)15-8-10-23-11-9-15/h2-13H,1H3/b20-12-
InChIKeyVYGONSHFAUPLFO-NDENLUEZSA-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
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3938574
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 3720371
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] thiophene-2-carboxylate
CID 1192623
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 6220443

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate?
The IUPAC name of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate (CID 1192625) is [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate.
What is the SMILES notation for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate?
The canonical SMILES for [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate is COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccncc4)ccc3C2=O)cc1.
What is the InChIKey of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate?
The InChIKey is VYGONSHFAUPLFO-NDENLUEZSA-N. The full InChI is InChI=1S/C22H15NO5/c1-26-16-4-2-14(3-5-16)12-20-21(24)18-7-6-17(13-19(18)28-20)27-22(25)15-8-10-23-11-9-15/h2-13H,1H3/b20-12-.
What are the key properties of [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate?
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate 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 [(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate is sourced from PubChem (CID 1192625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).