(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide

C19H23NO6 — CID 73349141

IUPAC(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H]1CO1)C(=O)OC2
InChIInChI=1S/C19H23NO6/c1-10(5-7-14(21)20-15-9-25-15)4-6-12-17(22)16-13(8-26-19(16)23)11(2)18(12)24-3/h4,15,22H,5-9H2,1-3H3,(H,20,21)/b10-4+/t15-/m0/s1
InChIKeyQHUFFWPCQKTQFN-SHBKCBRUSA-N
MW361.39 g/mol
LogP2.12
Rot. Bonds7

About (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide

(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide (PubChem CID 73349141) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide.

Molecular Properties

Compound Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide
PubChem CID73349141
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H]1CO1)C(=O)OC2
InChIInChI=1S/C19H23NO6/c1-10(5-7-14(21)20-15-9-25-15)4-6-12-17(22)16-13(8-26-19(16)23)11(2)18(12)24-3/h4,15,22H,5-9H2,1-3H3,(H,20,21)/b10-4+/t15-/m0/s1
InChIKeyQHUFFWPCQKTQFN-SHBKCBRUSA-N
XLogP2.12
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[(2S)-oxiran-2-yl]hex-4-enamide?
The IUPAC name of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide (CID 73349141) is (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-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-[(2S)-oxiran-2-yl]hex-4-enamide?
The canonical SMILES for (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H]1CO1)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-[(2S)-oxiran-2-yl]hex-4-enamide?
The InChIKey is QHUFFWPCQKTQFN-SHBKCBRUSA-N. The full InChI is InChI=1S/C19H23NO6/c1-10(5-7-14(21)20-15-9-25-15)4-6-12-17(22)16-13(8-26-19(16)23)11(2)18(12)24-3/h4,15,22H,5-9H2,1-3H3,(H,20,21)/b10-4+/t15-/m0/s1.
What are the key properties of (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide?
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide has a molecular weight of 361.39 g/mol, XLogP of 2.12, 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-[(2S)-oxiran-2-yl]hex-4-enamide is sourced from PubChem (CID 73349141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).