4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one

C16H13NO4 — CID 141239136

IUPAC4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESCc1c(O)c(C)c2c(c1O)C(=O)C(=Cc1cccnc1)O2
InChIInChI=1S/C16H13NO4/c1-8-13(18)9(2)16-12(14(8)19)15(20)11(21-16)6-10-4-3-5-17-7-10/h3-7,18-19H,1-2H3
InChIKeyZMWGQQZHSXTBJT-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.73
Rot. Bonds1

About 4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one

4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one (PubChem CID 141239136) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
PubChem CID141239136
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESCc1c(O)c(C)c2c(c1O)C(=O)C(=Cc1cccnc1)O2
InChIInChI=1S/C16H13NO4/c1-8-13(18)9(2)16-12(14(8)19)15(20)11(21-16)6-10-4-3-5-17-7-10/h3-7,18-19H,1-2H3
InChIKeyZMWGQQZHSXTBJT-UHFFFAOYSA-N
XLogP2.73
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 145361821
(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 58695997
(3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2E)-6-hydroxy-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-7-yl]propanoic acid
CID 99998719
6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 163166502
(2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
CID 44615877
3-cyclopentyl-9-methyl-7-(pyridin-3-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 78149198
5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 3726205
[(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 2024820
(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
CID 29005516
(3E)-8-fluoro-3-(pyridin-3-ylmethylidene)chromen-4-one
CID 51095109
9-(2-propan-2-yloxyphenyl)-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162941474
(2Z,9R)-9-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99999441

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of 4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one (CID 141239136) is 4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for 4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for 4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one is Cc1c(O)c(C)c2c(c1O)C(=O)C(=Cc1cccnc1)O2.
What is the InChIKey of 4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is ZMWGQQZHSXTBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-8-13(18)9(2)16-12(14(8)19)15(20)11(21-16)6-10-4-3-5-17-7-10/h3-7,18-19H,1-2H3.
What are the key properties of 4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 283.28 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 141239136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).