ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate

C23H30N2O4+2 — CID 3447351

IUPACethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C[NH+]1CC[NH+](CC)CC1)c(O)c1ccccc12
InChIInChI=1S/C23H28N2O4/c1-4-24-10-12-25(13-11-24)14-18-20-19(23(27)28-5-2)15(3)29-22(20)17-9-7-6-8-16(17)21(18)26/h6-9,26H,4-5,10-14H2,1-3H3/p+2
InChIKeyQPCFEUQBFHHPKV-UHFFFAOYSA-P
MW398.50 g/mol
LogP1.08
Rot. Bonds5

About ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate

ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 3447351) has the molecular formula C23H30N2O4+2 and a molecular weight of 398.50 g/mol. Its IUPAC name is ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID3447351
Molecular FormulaC23H30N2O4+2
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nameethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C[NH+]1CC[NH+](CC)CC1)c(O)c1ccccc12
InChIInChI=1S/C23H28N2O4/c1-4-24-10-12-25(13-11-24)14-18-20-19(23(27)28-5-2)15(3)29-22(20)17-9-7-6-8-16(17)21(18)26/h6-9,26H,4-5,10-14H2,1-3H3/p+2
InChIKeyQPCFEUQBFHHPKV-UHFFFAOYSA-P
XLogP1.08
TPSA68.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate with MolForge

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Related Compounds

ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate
CID 3447353
ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 7157751
ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581764
ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581768
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 3313096
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 136832314
ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576602
ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
CID 2353781
ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
CID 7157882
ethyl 7-fluoro-2-methyl-1-benzofuran-3-carboxylate
CID 83397358
ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 3537552

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 3447351) is ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C[NH+]1CC[NH+](CC)CC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is QPCFEUQBFHHPKV-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H28N2O4/c1-4-24-10-12-25(13-11-24)14-18-20-19(23(27)28-5-2)15(3)29-22(20)17-9-7-6-8-16(17)21(18)26/h6-9,26H,4-5,10-14H2,1-3H3/p+2.
What are the key properties of ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 3447351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).