1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone

C26H29NO6 — CID 74381937

IUPAC1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCOCC2)c(OCC2OC2c2ccccc2)c2occc2c1C
InChIInChI=1S/C26H29NO6/c1-17-20-8-12-30-24(20)26(32-16-21-23(33-21)19-6-4-3-5-7-19)25(22(17)18(2)28)31-15-11-27-9-13-29-14-10-27/h3-8,12,21,23H,9-11,13-16H2,1-2H3
InChIKeyJUFPZCPSYMNDNU-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.17
Rot. Bonds9

About 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone

1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone (PubChem CID 74381937) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone
PubChem CID74381937
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone
SMILESCC(=O)c1c(OCCN2CCOCC2)c(OCC2OC2c2ccccc2)c2occc2c1C
InChIInChI=1S/C26H29NO6/c1-17-20-8-12-30-24(20)26(32-16-21-23(33-21)19-6-4-3-5-7-19)25(22(17)18(2)28)31-15-11-27-9-13-29-14-10-27/h3-8,12,21,23H,9-11,13-16H2,1-2H3
InChIKeyJUFPZCPSYMNDNU-UHFFFAOYSA-N
XLogP4.17
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylbutoxy)-1-benzofuran-5-yl]ethanone
CID 24992606
1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-(3-phenylprop-2-enoxy)-1-benzofuran-5-yl]ethanone
CID 68708739
1-[6-hydroxy-4-methoxy-7-(2-morpholin-4-ylethoxy)-1-benzofuran-5-yl]ethanone
CID 59272429
1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine
CID 89277936
1-[6-acetyl-7-(2-piperidin-1-ylethoxy)-1-benzofuran-4-yl]ethanone
CID 3021610
1-[2-(difluoromethyl)-7-[3-(4-fluorophenyl)butoxy]-4-methyl-6-(2-morpholin-4-ylethoxy)-1,3-benzoxazol-5-yl]ethanone
CID 44545926
8-acetyl-4-methyl-7-(2-morpholin-4-ylethoxy)chromen-2-one
CID 53304519
1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]propane-1,2-dione
CID 58262575
1-[3-chloro-5-[4-(2-fluorophenyl)butoxy]-4-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)phenyl]ethanone
CID 91336720
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
3-fluoro-2-(2-morpholin-4-ylethoxy)benzoic acid
CID 112612211
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone (CID 74381937) is 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone is CC(=O)c1c(OCCN2CCOCC2)c(OCC2OC2c2ccccc2)c2occc2c1C.
What is the InChIKey of 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone?
The InChIKey is JUFPZCPSYMNDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-17-20-8-12-30-24(20)26(32-16-21-23(33-21)19-6-4-3-5-7-19)25(22(17)18(2)28)31-15-11-27-9-13-29-14-10-27/h3-8,12,21,23H,9-11,13-16H2,1-2H3.
What are the key properties of 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone?
1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone has a molecular weight of 451.52 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(2-morpholin-4-ylethoxy)-7-[(3-phenyloxiran-2-yl)methoxy]-1-benzofuran-5-yl]ethanone is sourced from PubChem (CID 74381937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).