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

C21H27NO7 — CID 76828040

IUPAC2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)C(=O)OCCN1CCOCC1)C(=O)OC2
InChIInChI=1S/C21H27NO7/c1-13(20(24)28-11-8-22-6-9-27-10-7-22)4-5-15-18(23)17-16(12-29-21(17)25)14(2)19(15)26-3/h4,23H,5-12H2,1-3H3
InChIKeyLSGCSEGLSCIFDN-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.74
Rot. Bonds7

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

2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate (PubChem CID 76828040) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate
PubChem CID76828040
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)C(=O)OCCN1CCOCC1)C(=O)OC2
InChIInChI=1S/C21H27NO7/c1-13(20(24)28-11-8-22-6-9-27-10-7-22)4-5-15-18(23)17-16(12-29-21(17)25)14(2)19(15)26-3/h4,23H,5-12H2,1-3H3
InChIKeyLSGCSEGLSCIFDN-UHFFFAOYSA-N
XLogP1.74
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid
CID 67416139
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride
CID 67670326
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
dimethylphosphorylmethyl trifluoromethanesulfonate;2-morpholin-4-ylethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 91123667
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
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-[4-hydroxy-6-(hydroxymethyl)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 123286697
[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-N-[(2S)-1-(3-morpholin-4-ylpropoxy)-1-oxopropan-2-yl]phosphonamidous acid
CID 143223492
2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate
CID 142954604

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate?
The IUPAC name of 2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate (CID 76828040) is 2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate is COc1c(C)c2c(c(O)c1CC=C(C)C(=O)OCCN1CCOCC1)C(=O)OC2.
What is the InChIKey of 2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate?
The InChIKey is LSGCSEGLSCIFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO7/c1-13(20(24)28-11-8-22-6-9-27-10-7-22)4-5-15-18(23)17-16(12-29-21(17)25)14(2)19(15)26-3/h4,23H,5-12H2,1-3H3.
What are the key properties of 2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate?
2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate has a molecular weight of 405.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 76828040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).