7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one

C16H12BrNO4 — CID 141359349

IUPAC7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
SMILESCOc1cc(OC)c2c(c1Br)OC(=Cc1ccncc1)C2=O
InChIInChI=1S/C16H12BrNO4/c1-20-10-8-11(21-2)14(17)16-13(10)15(19)12(22-16)7-9-3-5-18-6-4-9/h3-8H,1-2H3
InChIKeyGKYIFOFJNJIWTC-UHFFFAOYSA-N
MW362.18 g/mol
LogP3.48
Rot. Bonds3

About 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one

7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one (PubChem CID 141359349) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
PubChem CID141359349
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Name7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
SMILESCOc1cc(OC)c2c(c1Br)OC(=Cc1ccncc1)C2=O
InChIInChI=1S/C16H12BrNO4/c1-20-10-8-11(21-2)14(17)16-13(10)15(19)12(22-16)7-9-3-5-18-6-4-9/h3-8H,1-2H3
InChIKeyGKYIFOFJNJIWTC-UHFFFAOYSA-N
XLogP3.48
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 141359336
(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 145361821
4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 171642094
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 3720371
methane;(2Z)-4-methoxy-6-methyl-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 157455661
(2Z)-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 11949446
5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 11652068
(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 58695997
(2E)-2-[(4-hydroxyphenyl)methylidene]-7-(2-hydroxypropan-2-yl)-4-methoxy-6,7-dihydrofuro[3,2-g][1]benzofuran-3-one
CID 77106238
(2E)-5,6,7-trimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 10308825
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4,5-dimethoxy-1-benzofuran-3-one
CID 10382733

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one (CID 141359349) is 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one is COc1cc(OC)c2c(c1Br)OC(=Cc1ccncc1)C2=O.
What is the InChIKey of 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is GKYIFOFJNJIWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4/c1-20-10-8-11(21-2)14(17)16-13(10)15(19)12(22-16)7-9-3-5-18-6-4-9/h3-8H,1-2H3.
What are the key properties of 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 362.18 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,6-dimethoxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 141359349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).