2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate

C23H33NO6 — CID 142968553

IUPAC2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate
SMILESCOc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)cc(C=O)c(CO)c1C
InChIInChI=1S/C23H33NO6/c1-17(5-7-22(27)30-13-10-24-8-11-29-12-9-24)4-6-19-14-20(15-25)21(16-26)18(2)23(19)28-3/h4,14-15,26H,5-13,16H2,1-3H3/b17-4+
InChIKeyPJRONSZZSPORHJ-HAVNEIBRSA-N
MW419.52 g/mol
LogP2.45
Rot. Bonds11

About 2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate

2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate (PubChem CID 142968553) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate
PubChem CID142968553
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Name2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate
SMILESCOc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)cc(C=O)c(CO)c1C
InChIInChI=1S/C23H33NO6/c1-17(5-7-22(27)30-13-10-24-8-11-29-12-9-24)4-6-19-14-20(15-25)21(16-26)18(2)23(19)28-3/h4,14-15,26H,5-13,16H2,1-3H3/b17-4+
InChIKeyPJRONSZZSPORHJ-HAVNEIBRSA-N
XLogP2.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-ylethyl (E)-6-[3-formyl-2,6-dihydroxy-4-(hydroxymethyl)-5-methylphenyl]-4-methylhex-4-enoate
CID 142962710
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
2-morpholin-4-ylethyl 6-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 123286697
2-morpholin-4-ylethyl 6-[4-(benzenecarbonothioyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54204353
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
2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 54438668
3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate
CID 66923605
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54274342
1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate
CID 54003499
[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 2,4,4-trimethylpentanoate
CID 167063174
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54401772
2-morpholin-4-ylethyl (E)-6-[(1Z,3E,5E)-2-hydroxy-4-methoxy-5-methyl-9-oxo-8-oxabicyclo[4.3.2]undeca-1,3,5-trien-3-yl]-4-methylhex-4-enoate
CID 144767704

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate?
The IUPAC name of 2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate (CID 142968553) is 2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate is COc1c(C/C=C(\C)CCC(=O)OCCN2CCOCC2)cc(C=O)c(CO)c1C.
What is the InChIKey of 2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate?
The InChIKey is PJRONSZZSPORHJ-HAVNEIBRSA-N. The full InChI is InChI=1S/C23H33NO6/c1-17(5-7-22(27)30-13-10-24-8-11-29-12-9-24)4-6-19-14-20(15-25)21(16-26)18(2)23(19)28-3/h4,14-15,26H,5-13,16H2,1-3H3/b17-4+.
What are the key properties of 2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate?
2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate has a molecular weight of 419.52 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (E)-6-[5-formyl-4-(hydroxymethyl)-2-methoxy-3-methylphenyl]-4-methylhex-4-enoate is sourced from PubChem (CID 142968553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).