2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione

C24H25N3O6S — CID 69039451

IUPAC2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione
SMILESCCOc1cc(C(CN2C(=O)c3cccc(Cc4ncc[nH]4)c3C2=O)S(C)(=O)=O)ccc1OC
InChIInChI=1S/C24H25N3O6S/c1-4-33-19-12-15(8-9-18(19)32-2)20(34(3,30)31)14-27-23(28)17-7-5-6-16(22(17)24(27)29)13-21-25-10-11-26-21/h5-12,20H,4,13-14H2,1-3H3,(H,25,26)
InChIKeyMOJCGEYVMRNHAU-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.79
Rot. Bonds9

About 2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione

2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione (PubChem CID 69039451) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione
PubChem CID69039451
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione
SMILESCCOc1cc(C(CN2C(=O)c3cccc(Cc4ncc[nH]4)c3C2=O)S(C)(=O)=O)ccc1OC
InChIInChI=1S/C24H25N3O6S/c1-4-33-19-12-15(8-9-18(19)32-2)20(34(3,30)31)14-27-23(28)17-7-5-6-16(22(17)24(27)29)13-21-25-10-11-26-21/h5-12,20H,4,13-14H2,1-3H3,(H,25,26)
InChIKeyMOJCGEYVMRNHAU-UHFFFAOYSA-N
XLogP2.79
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione (CID 69039451) is 2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione is CCOc1cc(C(CN2C(=O)c3cccc(Cc4ncc[nH]4)c3C2=O)S(C)(=O)=O)ccc1OC.
What is the InChIKey of 2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is MOJCGEYVMRNHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-4-33-19-12-15(8-9-18(19)32-2)20(34(3,30)31)14-27-23(28)17-7-5-6-16(22(17)24(27)29)13-21-25-10-11-26-21/h5-12,20H,4,13-14H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione?
2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 483.55 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-(1H-imidazol-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 69039451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).