ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate

C19H25BrN2O5 — CID 658049

IUPACethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(CN3CCN(C)CC3)c(Br)c(OC)c(O)c12
InChIInChI=1S/C19H25BrN2O5/c1-5-26-19(24)13-11(2)27-17-12(10-22-8-6-21(3)7-9-22)15(20)18(25-4)16(23)14(13)17/h23H,5-10H2,1-4H3
InChIKeyIEQNKBXTFJWDGB-UHFFFAOYSA-N
MW441.32 g/mol
LogP3.14
Rot. Bonds5

About ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate

ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate (PubChem CID 658049) has the molecular formula C19H25BrN2O5 and a molecular weight of 441.32 g/mol. Its IUPAC name is ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate
PubChem CID658049
Molecular FormulaC19H25BrN2O5
Molecular Weight441.32 g/mol
Exact Mass440.09
IUPAC Nameethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(CN3CCN(C)CC3)c(Br)c(OC)c(O)c12
InChIInChI=1S/C19H25BrN2O5/c1-5-26-19(24)13-11(2)27-17-12(10-22-8-6-21(3)7-9-22)15(20)18(25-4)16(23)14(13)17/h23H,5-10H2,1-4H3
InChIKeyIEQNKBXTFJWDGB-UHFFFAOYSA-N
XLogP3.14
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate (CID 658049) is ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c(CN3CCN(C)CC3)c(Br)c(OC)c(O)c12.
What is the InChIKey of ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate?
The InChIKey is IEQNKBXTFJWDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O5/c1-5-26-19(24)13-11(2)27-17-12(10-22-8-6-21(3)7-9-22)15(20)18(25-4)16(23)14(13)17/h23H,5-10H2,1-4H3.
What are the key properties of ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate?
ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate has a molecular weight of 441.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 658049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).