(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide

C22H24N2O5 — CID 52905256

IUPAC(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccccn1)C(=O)OC2
InChIInChI=1S/C22H24N2O5/c1-13(8-10-18(25)24-17-6-4-5-11-23-17)7-9-15-20(26)19-16(12-29-22(19)27)14(2)21(15)28-3/h4-7,11,26H,8-10,12H2,1-3H3,(H,23,24,25)/b13-7+
InChIKeyZAUFKCLUMXDUQL-NTUHNPAUSA-N
MW396.44 g/mol
LogP3.68
Rot. Bonds7

About (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide (PubChem CID 52905256) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide.

Molecular Properties

Compound Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide
PubChem CID52905256
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccccn1)C(=O)OC2
InChIInChI=1S/C22H24N2O5/c1-13(8-10-18(25)24-17-6-4-5-11-23-17)7-9-15-20(26)19-16(12-29-22(19)27)14(2)21(15)28-3/h4-7,11,26H,8-10,12H2,1-3H3,(H,23,24,25)/b13-7+
InChIKeyZAUFKCLUMXDUQL-NTUHNPAUSA-N
XLogP3.68
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(pyridin-2-ylamino)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888691
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-(5-methyl-2-pyridinyl)acetamide
CID 71727973
3-[6-(3,5-Diisopropoxy-benzoylamino)-pyridin-3-yl]-acrylic acid
CID 155547030
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(5-hydroxy-2-pyridinyl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 153525045
4-[4-(Azetidine-1-carbonyl)-3-fluoro-phenoxy]-2-hydroxymethyl-2-methyl-2,3-dihydro-benzofuran-6-carboxylic acid (5-methyl-pyridin-2-yl)-amide
CID 59560375
6,7-dimethoxy-3-((3-methylpyridin-2-yl)amino)isobenzofuran-1(3H)-one
CID 2878814
6,7-dimethoxy-3-(pyridin-2-ylamino)-2-benzofuran-1(3H)-one
CID 3133599
N-(5-tert-butyl-2-pyridinyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
CID 142616751
(2E,9bR)-6-acetyl-2-[1-[(5-amino-2-pyridinyl)amino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 153525032
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[(3-hydroxy-2-pyridinyl)amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 153525040
US11839613, Example 157
CID 150963125
2,4-dimethoxy-N-(5-phenyl-2-pyridinyl)benzamide
CID 24949250

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide?
The IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide (CID 52905256) is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide.
What is the SMILES notation for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide?
The canonical SMILES for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccccn1)C(=O)OC2.
What is the InChIKey of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide?
The InChIKey is ZAUFKCLUMXDUQL-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13(8-10-18(25)24-17-6-4-5-11-23-17)7-9-15-20(26)19-16(12-29-22(19)27)14(2)21(15)28-3/h4-7,11,26H,8-10,12H2,1-3H3,(H,23,24,25)/b13-7+.
What are the key properties of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide?
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide has a molecular weight of 396.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-pyridin-2-ylhex-4-enamide is sourced from PubChem (CID 52905256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).