ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate

C24H28N2O5 — CID 167241326

IUPACethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1Cc2ccc(OCN3Cc4ccc(OC)cc4C3)cc2C1
InChIInChI=1S/C24H28N2O5/c1-3-30-24(28)9-8-23(27)26-14-18-5-7-22(11-20(18)15-26)31-16-25-12-17-4-6-21(29-2)10-19(17)13-25/h4-7,10-11H,3,8-9,12-16H2,1-2H3
InChIKeyXFMJEYYBZOZBLX-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.23
Rot. Bonds8

About ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate

ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate (PubChem CID 167241326) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
PubChem CID167241326
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Nameethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1Cc2ccc(OCN3Cc4ccc(OC)cc4C3)cc2C1
InChIInChI=1S/C24H28N2O5/c1-3-30-24(28)9-8-23(27)26-14-18-5-7-22(11-20(18)15-26)31-16-25-12-17-4-6-21(29-2)10-19(17)13-25/h4-7,10-11H,3,8-9,12-16H2,1-2H3
InChIKeyXFMJEYYBZOZBLX-UHFFFAOYSA-N
XLogP3.23
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoate
CID 103484935
tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 167241923
[2-(4-ethoxy-4-oxobutanoyl)-7-fluoro-6-methoxy-1,3-dihydroisoindol-5-yl]boronic acid
CID 170563965
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
CID 110726113
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-pyrazol-1-ylbutan-1-one
CID 131896896
3-(4-fluorophenyl)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110726101
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate (CID 167241326) is ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1Cc2ccc(OCN3Cc4ccc(OC)cc4C3)cc2C1.
What is the InChIKey of ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?
The InChIKey is XFMJEYYBZOZBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-30-24(28)9-8-23(27)26-14-18-5-7-22(11-20(18)15-26)31-16-25-12-17-4-6-21(29-2)10-19(17)13-25/h4-7,10-11H,3,8-9,12-16H2,1-2H3.
What are the key properties of ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate?
ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate has a molecular weight of 424.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(5-methoxy-1,3-dihydroisoindol-2-yl)methoxy]-1,3-dihydroisoindol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 167241326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).