2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide

C23H24N2O6 — CID 123222376

IUPAC2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1cc(C(CC(C)=O)N2C(=O)c3cccc(CC(N)=O)c3C2=O)ccc1OC
InChIInChI=1S/C23H24N2O6/c1-4-31-19-11-14(8-9-18(19)30-3)17(10-13(2)26)25-22(28)16-7-5-6-15(12-20(24)27)21(16)23(25)29/h5-9,11,17H,4,10,12H2,1-3H3,(H2,24,27)
InChIKeyUZOSIYQXJULQGN-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.44
Rot. Bonds9

About 2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide

2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 123222376) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID123222376
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1cc(C(CC(C)=O)N2C(=O)c3cccc(CC(N)=O)c3C2=O)ccc1OC
InChIInChI=1S/C23H24N2O6/c1-4-31-19-11-14(8-9-18(19)30-3)17(10-13(2)26)25-22(28)16-7-5-6-15(12-20(24)27)21(16)23(25)29/h5-9,11,17H,4,10,12H2,1-3H3,(H2,24,27)
InChIKeyUZOSIYQXJULQGN-UHFFFAOYSA-N
XLogP2.44
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]-N-methylsulfonylmethanesulfonamide
CID 71172559
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10180824
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
4-(aminomethyl)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;hydrochloride
CID 11669969
3-(3-ethoxy-4-methoxyphenyl)-N-hydroxy-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanamide
CID 142645659
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of 2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide (CID 123222376) is 2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for 2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for 2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide is CCOc1cc(C(CC(C)=O)N2C(=O)c3cccc(CC(N)=O)c3C2=O)ccc1OC.
What is the InChIKey of 2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is UZOSIYQXJULQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-4-31-19-11-14(8-9-18(19)30-3)17(10-13(2)26)25-22(28)16-7-5-6-15(12-20(24)27)21(16)23(25)29/h5-9,11,17H,4,10,12H2,1-3H3,(H2,24,27).
What are the key properties of 2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide?
2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 424.45 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 123222376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).