2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate

C23H31NO6 — CID 142954604

IUPAC2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate
SMILESCOc1c(C)c2c(c(C)c1C/C=C/CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIInChI=1S/C23H31NO6/c1-16-18(22(27-3)17(2)19-15-30-23(26)21(16)19)7-5-4-6-8-20(25)29-14-11-24-9-12-28-13-10-24/h4-5H,6-15H2,1-3H3/b5-4+
InChIKeyWBLMNWWTZKWTJD-SNAWJCMRSA-N
MW417.50 g/mol
LogP2.74
Rot. Bonds9

About 2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate

2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate (PubChem CID 142954604) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate
PubChem CID142954604
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate
SMILESCOc1c(C)c2c(c(C)c1C/C=C/CCC(=O)OCCN1CCOCC1)C(=O)OC2
InChIInChI=1S/C23H31NO6/c1-16-18(22(27-3)17(2)19-15-30-23(26)21(16)19)7-5-4-6-8-20(25)29-14-11-24-9-12-28-13-10-24/h4-5H,6-15H2,1-3H3/b5-4+
InChIKeyWBLMNWWTZKWTJD-SNAWJCMRSA-N
XLogP2.74
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
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
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 4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoate
CID 76828040
2-morpholin-4-ylethyl 6-[4-(benzenecarbonothioyloxy)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54204353
[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
4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 140503918
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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate?
The IUPAC name of 2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate (CID 142954604) is 2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate?
The canonical SMILES for 2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate is COc1c(C)c2c(c(C)c1C/C=C/CCC(=O)OCCN1CCOCC1)C(=O)OC2.
What is the InChIKey of 2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate?
The InChIKey is WBLMNWWTZKWTJD-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H31NO6/c1-16-18(22(27-3)17(2)19-15-30-23(26)21(16)19)7-5-4-6-8-20(25)29-14-11-24-9-12-28-13-10-24/h4-5H,6-15H2,1-3H3/b5-4+.
What are the key properties of 2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate?
2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate has a molecular weight of 417.50 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)hex-4-enoate is sourced from PubChem (CID 142954604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).