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

C18H16N2O6 — CID 55320779

IUPAC2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C18H16N2O6/c1-9-13(17(23)25-3)10(2)19-14(9)18(24)26-8-20-15(21)11-6-4-5-7-12(11)16(20)22/h4-7,19H,8H2,1-3H3
InChIKeyALBNHUHBYOKTTI-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.83
Rot. Bonds4

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

2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 55320779) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID55320779
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C18H16N2O6/c1-9-13(17(23)25-3)10(2)19-14(9)18(24)26-8-20-15(21)11-6-4-5-7-12(11)16(20)22/h4-7,19H,8H2,1-3H3
InChIKeyALBNHUHBYOKTTI-UHFFFAOYSA-N
XLogP1.83
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.83
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-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2691155
4-O-methyl 2-O-[(3-methylquinoxalin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 47004102
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217
methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 18100417
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17415051
2-O-[(3-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557828
4-O-methyl 2-O-[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17396545
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403
2-O-[2-(2,6-dimethylanilino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17393467
2-O-(cyanomethyl) 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660216
2-O-[[1-(difluoromethyl)benzimidazol-2-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16625318
4-O-methyl 2-O-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 47015379

Frequently Asked Questions

What is the IUPAC name of 2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 55320779) is 2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of 2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ALBNHUHBYOKTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-9-13(17(23)25-3)10(2)19-14(9)18(24)26-8-20-15(21)11-6-4-5-7-12(11)16(20)22/h4-7,19H,8H2,1-3H3.
What are the key properties of 2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 356.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 55320779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).