5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one

C17H13NO3 — CID 795137

IUPAC5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one
SMILESCOc1ccc(C2=CC(=Cc3ccncc3)C(=O)O2)cc1
InChIInChI=1S/C17H13NO3/c1-20-15-4-2-13(3-5-15)16-11-14(17(19)21-16)10-12-6-8-18-9-7-12/h2-11H,1H3
InChIKeyNVAIVXXZERXJAN-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.07
Rot. Bonds3

About 5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one

5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one (PubChem CID 795137) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one
PubChem CID795137
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one
SMILESCOc1ccc(C2=CC(=Cc3ccncc3)C(=O)O2)cc1
InChIInChI=1S/C17H13NO3/c1-20-15-4-2-13(3-5-15)16-11-14(17(19)21-16)10-12-6-8-18-9-7-12/h2-11H,1H3
InChIKeyNVAIVXXZERXJAN-UHFFFAOYSA-N
XLogP3.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
3-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3114214
3-[(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)furan-2-one
CID 809070
[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 878185
(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 96843329
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
CID 750908
(3E)-3-[(2-fluorophenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 20831470
(3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263582
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182
3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 3120319
(3E)-3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 785278

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one?
The IUPAC name of 5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one (CID 795137) is 5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one?
The canonical SMILES for 5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one is COc1ccc(C2=CC(=Cc3ccncc3)C(=O)O2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one?
The InChIKey is NVAIVXXZERXJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-20-15-4-2-13(3-5-15)16-11-14(17(19)21-16)10-12-6-8-18-9-7-12/h2-11H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one?
5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one has a molecular weight of 279.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one is sourced from PubChem (CID 795137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).