2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C23H31NO7 — CID 156526482

IUPAC2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(O)c2c(c(C)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)COC2=O
InChIInChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-16(2)18-14-31-23(27)20(18)21(26)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
InChIKeyAAWRNOVWXCPMCS-SYZQJQIISA-N
MW433.50 g/mol
LogP2.52
Rot. Bonds9

About 2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate

2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 156526482) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID156526482
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(O)c2c(c(C)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)COC2=O
InChIInChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-16(2)18-14-31-23(27)20(18)21(26)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
InChIKeyAAWRNOVWXCPMCS-SYZQJQIISA-N
XLogP2.52
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of 2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 156526482) is 2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate is COc1c(O)c2c(c(C)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)COC2=O.
What is the InChIKey of 2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is AAWRNOVWXCPMCS-SYZQJQIISA-N. The full InChI is InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-16(2)18-14-31-23(27)20(18)21(26)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+.
What are the key properties of 2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 433.50 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 156526482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).