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

C28H29NO5 — CID 3313096

IUPACethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccc(C)cc1)N1CCOCC1)c(O)c1ccccc12
InChIInChI=1S/C28H29NO5/c1-4-33-28(31)22-18(3)34-27-21-8-6-5-7-20(21)26(30)24(23(22)27)25(29-13-15-32-16-14-29)19-11-9-17(2)10-12-19/h5-12,25,30H,4,13-16H2,1-3H3
InChIKeyIJYZTZLQIZHYNB-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.51
Rot. Bonds5

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

ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 3313096) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID3313096
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Nameethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccc(C)cc1)N1CCOCC1)c(O)c1ccccc12
InChIInChI=1S/C28H29NO5/c1-4-33-28(31)22-18(3)34-27-21-8-6-5-7-20(21)26(30)24(23(22)27)25(29-13-15-32-16-14-29)19-11-9-17(2)10-12-19/h5-12,25,30H,4,13-16H2,1-3H3
InChIKeyIJYZTZLQIZHYNB-UHFFFAOYSA-N
XLogP5.51
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (CID 3313096) is ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C(c1ccc(C)cc1)N1CCOCC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is IJYZTZLQIZHYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-4-33-28(31)22-18(3)34-27-21-8-6-5-7-20(21)26(30)24(23(22)27)25(29-13-15-32-16-14-29)19-11-9-17(2)10-12-19/h5-12,25,30H,4,13-16H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 3313096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).