ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate

C23H28NO5+ — CID 7157751

IUPACethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C[NH+]1C[C@@H](C)O[C@@H](C)C1)c(O)c1ccccc12
InChIInChI=1S/C23H27NO5/c1-5-27-23(26)19-15(4)29-22-17-9-7-6-8-16(17)21(25)18(20(19)22)12-24-10-13(2)28-14(3)11-24/h6-9,13-14,25H,5,10-12H2,1-4H3/p+1/t13-,14+
InChIKeyVNYPUKLNLDKLDW-OKILXGFUSA-O
MW398.48 g/mol
LogP2.97
Rot. Bonds4

About ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate

ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 7157751) has the molecular formula C23H28NO5+ and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID7157751
Molecular FormulaC23H28NO5+
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Nameethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C[NH+]1C[C@@H](C)O[C@@H](C)C1)c(O)c1ccccc12
InChIInChI=1S/C23H27NO5/c1-5-27-23(26)19-15(4)29-22-17-9-7-6-8-16(17)21(25)18(20(19)22)12-24-10-13(2)28-14(3)11-24/h6-9,13-14,25H,5,10-12H2,1-4H3/p+1/t13-,14+
InChIKeyVNYPUKLNLDKLDW-OKILXGFUSA-O
XLogP2.97
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 3447351
ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate
CID 3447353
ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8899381
ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
CID 8899004
ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581764
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 136832314
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 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 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-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 7157751) is ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C[NH+]1C[C@@H](C)O[C@@H](C)C1)c(O)c1ccccc12.
What is the InChIKey of ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is VNYPUKLNLDKLDW-OKILXGFUSA-O. The full InChI is InChI=1S/C23H27NO5/c1-5-27-23(26)19-15(4)29-22-17-9-7-6-8-16(17)21(25)18(20(19)22)12-24-10-13(2)28-14(3)11-24/h6-9,13-14,25H,5,10-12H2,1-4H3/p+1/t13-,14+.
What are the key properties of ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 7157751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).