2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate

C26H29NO11 — CID 6434292

IUPAC2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
SMILESCOc1cccc(/C=C/C(=O)c2c(OCC[NH+](C)C)c(OC)c3occc3c2OC)c1O.O=C([O-])C(=O)O
InChIInChI=1S/C24H27NO7.C2H2O4/c1-25(2)12-14-32-23-19(21(29-4)16-11-13-31-22(16)24(23)30-5)17(26)10-9-15-7-6-8-18(28-3)20(15)27;3-1(4)2(5)6/h6-11,13,27H,12,14H2,1-5H3;(H,3,4)(H,5,6)/b10-9+;
InChIKeyPAKKPDVNIBWDCL-RRABGKBLSA-N
MW531.51 g/mol
LogP0.40
Rot. Bonds10

About 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate

2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate (PubChem CID 6434292) has the molecular formula C26H29NO11 and a molecular weight of 531.51 g/mol. Its IUPAC name is 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
PubChem CID6434292
Molecular FormulaC26H29NO11
Molecular Weight531.51 g/mol
Exact Mass531.17
IUPAC Name2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
SMILESCOc1cccc(/C=C/C(=O)c2c(OCC[NH+](C)C)c(OC)c3occc3c2OC)c1O.O=C([O-])C(=O)O
InChIInChI=1S/C24H27NO7.C2H2O4/c1-25(2)12-14-32-23-19(21(29-4)16-11-13-31-22(16)24(23)30-5)17(26)10-9-15-7-6-8-18(28-3)20(15)27;3-1(4)2(5)6/h6-11,13,27H,12,14H2,1-5H3;(H,3,4)(H,5,6)/b10-9+;
InChIKeyPAKKPDVNIBWDCL-RRABGKBLSA-N
XLogP0.40
TPSA169.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate with MolForge

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Related Compounds

(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 6434317
(E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride
CID 6434320
2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 72625948
(Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate
CID 42304383
(E)-1-[6-[2-(dimethylamino)propoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;oxalic acid
CID 20838258
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 5348764
2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate
CID 42252513
4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135400437
1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 70388362
(E)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 14470492
(E)-1-(2-aminophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 51058949
(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 156702988

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate (CID 6434292) is 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate is COc1cccc(/C=C/C(=O)c2c(OCC[NH+](C)C)c(OC)c3occc3c2OC)c1O.O=C([O-])C(=O)O.
What is the InChIKey of 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is PAKKPDVNIBWDCL-RRABGKBLSA-N. The full InChI is InChI=1S/C24H27NO7.C2H2O4/c1-25(2)12-14-32-23-19(21(29-4)16-11-13-31-22(16)24(23)30-5)17(26)10-9-15-7-6-8-18(28-3)20(15)27;3-1(4)2(5)6/h6-11,13,27H,12,14H2,1-5H3;(H,3,4)(H,5,6)/b10-9+;.
What are the key properties of 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 531.51 g/mol, XLogP of 0.40, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 6434292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).