ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate

C19H24Br2N2O5 — CID 19661898

IUPACethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(CCO)CC2)oc2cc(Br)c(OC)c(Br)c12
InChIInChI=1S/C19H24Br2N2O5/c1-3-27-19(25)16-14(11-23-6-4-22(5-7-23)8-9-24)28-13-10-12(20)18(26-2)17(21)15(13)16/h10,24H,3-9,11H2,1-2H3
InChIKeyQTZRCRWZPVFDDD-UHFFFAOYSA-N
MW520.22 g/mol
LogP3.25
Rot. Bonds7

About ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate

ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate (PubChem CID 19661898) has the molecular formula C19H24Br2N2O5 and a molecular weight of 520.22 g/mol. Its IUPAC name is ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate
PubChem CID19661898
Molecular FormulaC19H24Br2N2O5
Molecular Weight520.22 g/mol
Exact Mass518.01
IUPAC Nameethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(CCO)CC2)oc2cc(Br)c(OC)c(Br)c12
InChIInChI=1S/C19H24Br2N2O5/c1-3-27-19(25)16-14(11-23-6-4-22(5-7-23)8-9-24)28-13-10-12(20)18(26-2)17(21)15(13)16/h10,24H,3-9,11H2,1-2H3
InChIKeyQTZRCRWZPVFDDD-UHFFFAOYSA-N
XLogP3.25
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(4,6-dibromo-3-ethoxycarbonyl-5-methoxy-1-benzofuran-2-yl)methyl]-4-phenylpiperidine-4-carboxylate
CID 19661901
ethyl 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate;hydrochloride
CID 2917341
ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylate
CID 658049
ethyl 5-methoxy-2-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate chloride
CID 53313482
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
ethyl 5-methoxy-2-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxylate;hydrochloride
CID 90484357
ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
CID 14469048
ethyl 2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 49230182
ethyl 4-acetyloxy-2-(bromomethyl)-6-chloro-5-methoxy-1-benzofuran-3-carboxylate
CID 13184894
ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate
CID 25016408
2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2845354
ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 174549287

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate (CID 19661898) is ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CN2CCN(CCO)CC2)oc2cc(Br)c(OC)c(Br)c12.
What is the InChIKey of ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate?
The InChIKey is QTZRCRWZPVFDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Br2N2O5/c1-3-27-19(25)16-14(11-23-6-4-22(5-7-23)8-9-24)28-13-10-12(20)18(26-2)17(21)15(13)16/h10,24H,3-9,11H2,1-2H3.
What are the key properties of ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate?
ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate has a molecular weight of 520.22 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-dibromo-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-methoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 19661898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).