(2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone

C23H26N2O5 — CID 1246006

IUPAC(2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
SMILESCOc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCN(C)CC4)c23)c1
InChIInChI=1S/C23H26N2O5/c1-24-8-10-25(11-9-24)13-17-19(26)5-7-21-22(17)18(14-30-21)23(27)16-12-15(28-2)4-6-20(16)29-3/h4-7,12,14,26H,8-11,13H2,1-3H3
InChIKeyVNYLEZSMLMHHHP-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.13
Rot. Bonds6

About (2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone

(2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone (PubChem CID 1246006) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
PubChem CID1246006
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
SMILESCOc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCN(C)CC4)c23)c1
InChIInChI=1S/C23H26N2O5/c1-24-8-10-25(11-9-24)13-17-19(26)5-7-21-22(17)18(14-30-21)23(27)16-12-15(28-2)4-6-20(16)29-3/h4-7,12,14,26H,8-11,13H2,1-3H3
InChIKeyVNYLEZSMLMHHHP-UHFFFAOYSA-N
XLogP3.13
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]-(5-methoxy-1-benzofuran-3-yl)methanone
CID 1208316
[5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone
CID 127255296
(2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone
CID 141276513
(5-bromothiophen-2-yl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
CID 110205280
[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone
CID 110206113
[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
CID 110206741
(6,7-dichloro-5-hydroxy-1-benzofuran-3-yl)-(2,5-dimethoxyphenyl)methanone
CID 1208158
1-[(2,4-dimethoxyphenyl)methyl]-4-methylpiperazine;oxalic acid
CID 171151305
2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone
CID 94683814
1-(2,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93191408
1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 75412809
7-methoxy-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]naphthalen-2-ol
CID 2672032

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone?
The IUPAC name of (2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone (CID 1246006) is (2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone?
The canonical SMILES for (2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone is COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCN(C)CC4)c23)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone?
The InChIKey is VNYLEZSMLMHHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-24-8-10-25(11-9-24)13-17-19(26)5-7-21-22(17)18(14-30-21)23(27)16-12-15(28-2)4-6-20(16)29-3/h4-7,12,14,26H,8-11,13H2,1-3H3.
What are the key properties of (2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone?
(2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone has a molecular weight of 410.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 1246006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).