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

C24H26ClNO5 — CID 52905444

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

(E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (PubChem CID 52905444) has the molecular formula C24H26ClNO5 and a molecular weight of 443.93 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
• PubChem CID: 52905444
• Molecular Formula: C24H26ClNO5
• Molecular Weight: 443.93 g/mol
• Exact Mass: 443.15
• IUPAC Name: (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
• SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCc1ccccc1Cl)C(=O)OC2
• InChI: InChI=1S/C24H26ClNO5/c1-14(9-11-20(27)26-12-16-6-4-5-7-19(16)25)8-10-17-22(28)21-18(13-31-24(21)29)15(2)23(17)30-3/h4-8,28H,9-13H2,1-3H3,(H,26,27)/b14-8+
• InChIKey: HZXJCKIDBXPNGC-RIYZIHGNSA-N
• XLogP: 4.62
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.93
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?

The IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (CID 52905444) is (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.

What is the SMILES notation for (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?

The canonical SMILES for (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCc1ccccc1Cl)C(=O)OC2.

What is the InChIKey of (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?

The InChIKey is HZXJCKIDBXPNGC-RIYZIHGNSA-N. The full InChI is InChI=1S/C24H26ClNO5/c1-14(9-11-20(27)26-12-16-6-4-5-7-19(16)25)8-10-17-22(28)21-18(13-31-24(21)29)15(2)23(17)30-3/h4-8,28H,9-13H2,1-3H3,(H,26,27)/b14-8+.

What are the key properties of (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?

(E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide has a molecular weight of 443.93 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2-chlorophenyl)methyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is sourced from PubChem (CID 52905444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).