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

C26H26N2O5 — CID 3000201

IUPACethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCOCC1)c(O)c1ccccc12
InChIInChI=1S/C26H26N2O5/c1-3-32-26(30)20-16(2)33-25-19-7-5-4-6-18(19)24(29)22(21(20)25)23(17-8-10-27-11-9-17)28-12-14-31-15-13-28/h4-11,23,29H,3,12-15H2,1-2H3
InChIKeyPEDMWZNWSVYTRY-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.59
Rot. Bonds5

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

ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 3000201) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID3000201
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Nameethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCOCC1)c(O)c1ccccc12
InChIInChI=1S/C26H26N2O5/c1-3-32-26(30)20-16(2)33-25-19-7-5-4-6-18(19)24(29)22(21(20)25)23(17-8-10-27-11-9-17)28-12-14-31-15-13-28/h4-11,23,29H,3,12-15H2,1-2H3
InChIKeyPEDMWZNWSVYTRY-UHFFFAOYSA-N
XLogP4.59
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate (CID 3000201) is ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C(c1ccncc1)N1CCOCC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is PEDMWZNWSVYTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-3-32-26(30)20-16(2)33-25-19-7-5-4-6-18(19)24(29)22(21(20)25)23(17-8-10-27-11-9-17)28-12-14-31-15-13-28/h4-11,23,29H,3,12-15H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate?
ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-4-[morpholin-4-yl(pyridin-4-yl)methyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 3000201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).