(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one

C23H25NO6 — CID 6434317

IUPAC(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1c(C(=O)/C=C/c2ccccc2O)c(OCCN(C)C)c(OC)c2occc12
InChIInChI=1S/C23H25NO6/c1-24(2)12-14-30-22-19(18(26)10-9-15-7-5-6-8-17(15)25)20(27-3)16-11-13-29-21(16)23(22)28-4/h5-11,13,25H,12,14H2,1-4H3/b10-9+
InChIKeyXBABGSJZGNFQML-MDZDMXLPSA-N
MW411.45 g/mol
LogP3.99
Rot. Bonds9

About (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one

(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 6434317) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID6434317
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1c(C(=O)/C=C/c2ccccc2O)c(OCCN(C)C)c(OC)c2occc12
InChIInChI=1S/C23H25NO6/c1-24(2)12-14-30-22-19(18(26)10-9-15-7-5-6-8-17(15)25)20(27-3)16-11-13-29-21(16)23(22)28-4/h5-11,13,25H,12,14H2,1-4H3/b10-9+
InChIKeyXBABGSJZGNFQML-MDZDMXLPSA-N
XLogP3.99
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-[[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
2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid
CID 72625948
(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
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)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 14470492
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 5348764
1-[6-[[4-[(5-acetyl-4,7-dimethoxy-1-benzofuran-6-yl)oxymethyl]phenyl]methoxy]-4,7-dimethoxy-1-benzofuran-5-yl]ethanone
CID 11226936
methyl (E)-3-[2-[2-(dimethylamino)ethoxy]-3,4-dimethoxyphenyl]prop-2-enoate
CID 135290047
(E)-3-(4,7-dimethoxy-1-benzofuran-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 156702988
(E)-3-[3-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 112614363

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one (CID 6434317) is (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one is COc1c(C(=O)/C=C/c2ccccc2O)c(OCCN(C)C)c(OC)c2occc12.
What is the InChIKey of (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is XBABGSJZGNFQML-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H25NO6/c1-24(2)12-14-30-22-19(18(26)10-9-15-7-5-6-8-17(15)25)20(27-3)16-11-13-29-21(16)23(22)28-4/h5-11,13,25H,12,14H2,1-4H3/b10-9+.
What are the key properties of (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 411.45 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6434317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).