[7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H23NO8 — CID 24786556

IUPAC[7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(NCCO)oc3c(O)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C21H23NO8/c1-26-13-6-5-12-16(21(22-7-8-23)30-19(12)18(13)25)17(24)11-9-14(27-2)20(29-4)15(10-11)28-3/h5-6,9-10,22-23,25H,7-8H2,1-4H3
InChIKeyCXSPIGXWAHWCAV-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.81
Rot. Bonds9

About [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 24786556) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID24786556
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name[7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c(NCCO)oc3c(O)c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C21H23NO8/c1-26-13-6-5-12-16(21(22-7-8-23)30-19(12)18(13)25)17(24)11-9-14(27-2)20(29-4)15(10-11)28-3/h5-6,9-10,22-23,25H,7-8H2,1-4H3
InChIKeyCXSPIGXWAHWCAV-UHFFFAOYSA-N
XLogP2.81
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

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Related Compounds

(2-Amino-7-hydroxy-6-methoxy-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 24880117
Tubulin polymerization-IN-13
CID 162665763
2-(4-N-Methylpiperazino)-3-(3,4,5-trimethoxybenzoyl)-6-methoxy-benzo[b]furan
CID 11510481
[2-[2-(Dimethylamino)ethylamino]-7-hydroxy-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 24880118
(2-Amino-6-propoxy-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 162667229
(2-Amino-7-methoxy-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 162671879
(2-Amino-7-ethoxy-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 162672500
(2-Amino-6-hydroxy-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 162675807
2-[(2-methoxyethyl)amino]-6-methyl-3-(3,4,5-trimethoxyphenyl)-4H-furo[3,2-c]chromen-4-one
CID 16462555
3-(2,3-dimethoxyphenyl)-2-((2-methoxyethyl)amino)-4H-furo[3,2-c]chromen-4-one
CID 8741325
2-((2-methoxyethyl)amino)-3-(3,4,5-trimethoxyphenyl)-4H-furo[3,2-c]chromen-4-one
CID 16462075
[2-(2-Aminoethylamino)-7-hydroxy-6-methoxybenzofuran-3-yl](3,4,5-trimethoxyphenyl)methanone trifluoroacetate salt
CID 67288576

Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 24786556) is [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2c(NCCO)oc3c(O)c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CXSPIGXWAHWCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO8/c1-26-13-6-5-12-16(21(22-7-8-23)30-19(12)18(13)25)17(24)11-9-14(27-2)20(29-4)15(10-11)28-3/h5-6,9-10,22-23,25H,7-8H2,1-4H3.
What are the key properties of [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 417.41 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-2-(2-hydroxyethylamino)-6-methoxy-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 24786556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).