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

IUPAC2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride
SMILESCOc1c(C)c2c(c(OC(=O)C(C)C)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl
InChIInChI=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+;
InChIKeyIGZKGTLYQHRAJS-TWFGXWKLSA-N
MW540.05 g/mol
LogP3.80
Rot. Bonds11

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 Name2-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 CID14518745
Molecular FormulaC27H38ClNO8
Molecular Weight540.05 g/mol
Exact Mass539.23
IUPAC Name2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride
SMILESCOc1c(C)c2c(c(OC(=O)C(C)C)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2.Cl
InChIInChI=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+;
InChIKeyIGZKGTLYQHRAJS-TWFGXWKLSA-N
XLogP3.80
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.05
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).