2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C20H20N2O6 — CID 2691155

IUPAC2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C20H20N2O6/c1-4-27-19(25)15-11(2)16(21-12(15)3)20(26)28-10-9-22-17(23)13-7-5-6-8-14(13)18(22)24/h5-8,21H,4,9-10H2,1-3H3
InChIKeyVJDIATQLKNKYNB-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.26
Rot. Bonds6

About 2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2691155) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2691155
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C20H20N2O6/c1-4-27-19(25)15-11(2)16(21-12(15)3)20(26)28-10-9-22-17(23)13-7-5-6-8-14(13)18(22)24/h5-8,21H,4,9-10H2,1-3H3
InChIKeyVJDIATQLKNKYNB-UHFFFAOYSA-N
XLogP2.26
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.26
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

2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55320779
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51149667
4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278365
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33271142
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2691155) is 2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of 2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is VJDIATQLKNKYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-4-27-19(25)15-11(2)16(21-12(15)3)20(26)28-10-9-22-17(23)13-7-5-6-8-14(13)18(22)24/h5-8,21H,4,9-10H2,1-3H3.
What are the key properties of 2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 384.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2691155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).