(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one

C15H11NO3 — CID 58695997

IUPAC(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
SMILESCc1c(O)ccc2c1O/C(=C\c1ccncc1)C2=O
InChIInChI=1S/C15H11NO3/c1-9-12(17)3-2-11-14(18)13(19-15(9)11)8-10-4-6-16-7-5-10/h2-8,17H,1H3/b13-8-
InChIKeyRAFQQMWDSIZWRL-JYRVWZFOSA-N
MW253.26 g/mol
LogP2.71
Rot. Bonds1

About (2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one

(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one (PubChem CID 58695997) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is (2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
PubChem CID58695997
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
SMILESCc1c(O)ccc2c1O/C(=C\c1ccncc1)C2=O
InChIInChI=1S/C15H11NO3/c1-9-12(17)3-2-11-14(18)13(19-15(9)11)8-10-4-6-16-7-5-10/h2-8,17H,1H3/b13-8-
InChIKeyRAFQQMWDSIZWRL-JYRVWZFOSA-N
XLogP2.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 4969797
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 29021345
6,7-dihydroxy-2-[(2,3,4,5,6-pentamethylphenyl)methylidene]-1-benzofuran-3-one
CID 85059297
6-hydroxy-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 53411431
6-hydroxy-7-methyl-2-[(4-methylpiperazin-1-yl)methylidene]-1-benzofuran-3-one
CID 30851203
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7243182
(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
CID 28991149
2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198118
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030564
(2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030562
4,6-dihydroxy-5,7-dimethyl-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 141239136
(2Z,9R)-2-benzylidene-9-pyridin-4-yl-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124878656

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one (CID 58695997) is (2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one is Cc1c(O)ccc2c1O/C(=C\c1ccncc1)C2=O.
What is the InChIKey of (2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is RAFQQMWDSIZWRL-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H11NO3/c1-9-12(17)3-2-11-14(18)13(19-15(9)11)8-10-4-6-16-7-5-10/h2-8,17H,1H3/b13-8-.
What are the key properties of (2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 253.26 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 58695997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).