ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate

C28H29NO4 — CID 4581764

IUPACethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccccc1)N1CCCCC1)c(O)c1ccccc12
InChIInChI=1S/C28H29NO4/c1-3-32-28(31)22-18(2)33-27-21-15-9-8-14-20(21)26(30)24(23(22)27)25(19-12-6-4-7-13-19)29-16-10-5-11-17-29/h4,6-9,12-15,25,30H,3,5,10-11,16-17H2,1-2H3
InChIKeyUVEGBIZWFAODTK-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.35
Rot. Bonds5

About ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate

ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 4581764) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID4581764
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Nameethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccccc1)N1CCCCC1)c(O)c1ccccc12
InChIInChI=1S/C28H29NO4/c1-3-32-28(31)22-18(2)33-27-21-15-9-8-14-20(21)26(30)24(23(22)27)25(19-12-6-4-7-13-19)29-16-10-5-11-17-29/h4,6-9,12-15,25,30H,3,5,10-11,16-17H2,1-2H3
InChIKeyUVEGBIZWFAODTK-UHFFFAOYSA-N
XLogP6.35
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581768
ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 3313096
4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
CID 71766975
5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
CID 71766102
ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 123861105
ethyl 7-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 71766246
ethyl 4-[[2-[(3-chloro-4-fluorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 4-[[2-[(4-chlorophenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[[2-[(3-methoxyphenyl)methoxy]-4-pyridinyl]-piperidin-1-ylmethyl]-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 158597312
aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 160889213
ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 3447351
ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
CID 71767561
ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 7157751
methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 71766107

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate (CID 4581764) is ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C(c1ccccc1)N1CCCCC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is UVEGBIZWFAODTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-3-32-28(31)22-18(2)33-27-21-15-9-8-14-20(21)26(30)24(23(22)27)25(19-12-6-4-7-13-19)29-16-10-5-11-17-29/h4,6-9,12-15,25,30H,3,5,10-11,16-17H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 4581764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).