2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride

C27H38ClNO8 — CID 14518745

About 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride

2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride (PubChem CID 14518745) has the molecular formula C27H38ClNO8 and a molecular weight of 540.05 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride
• PubChem CID: 14518745
• Molecular Formula: C27H38ClNO8
• Molecular Weight: 540.05 g/mol
• Exact Mass: 539.23
• IUPAC Name: 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride
• SMILES: COc1c(C)c2c(c(OC(=O)C(C)C)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl
• InChI: InChI=1S/C27H37NO8.ClH/c1-17(2)26(30)36-25-20(24(32-5)19(4)21-16-35-27(31)23(21)25)8-6-18(3)7-9-22(29)34-15-12-28-10-13-33-14-11-28;/h6,17H,7-16H2,1-5H3;1H/b18-6+
• InChIKey: IGZKGTLYQHRAJS-TWFGXWKLSA-N
• XLogP: 3.80
• TPSA: 100.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.05
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride?

The IUPAC name of 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride (CID 14518745) is 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride.

What is the SMILES notation for 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride?

The canonical SMILES for 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride is COc1c(C)c2c(c(OC(=O)C(C)C)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl.

What is the InChIKey of 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride?

The InChIKey is IGZKGTLYQHRAJS-TWFGXWKLSA-N. The full InChI is InChI=1S/C27H37NO8.ClH/c1-17(2)26(30)36-25-20(24(32-5)19(4)21-16-35-27(31)23(21)25)8-6-18(3)7-9-22(29)34-15-12-28-10-13-33-14-11-28;/h6,17H,7-16H2,1-5H3;1H/b18-6+;.

What are the key properties of 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride?

2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride has a molecular weight of 540.05 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride is sourced from PubChem (CID 14518745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).