diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate

C22H27NO7 — CID 2997677

IUPACdiethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H27NO7/c1-4-27-21(25)19-15(3)20(22(26)28-5-2)23-17(19)14-30-18(24)12-9-13-29-16-10-7-6-8-11-16/h6-8,10-11,23H,4-5,9,12-14H2,1-3H3
InChIKeyVJEAKBYAUHOEEU-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.58
Rot. Bonds11

About diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate

diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2997677) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate
PubChem CID2997677
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Namediethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H27NO7/c1-4-27-21(25)19-15(3)20(22(26)28-5-2)23-17(19)14-30-18(24)12-9-13-29-16-10-7-6-8-11-16/h6-8,10-11,23H,4-5,9,12-14H2,1-3H3
InChIKeyVJEAKBYAUHOEEU-UHFFFAOYSA-N
XLogP3.58
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate (CID 2997677) is diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is VJEAKBYAUHOEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-4-27-21(25)19-15(3)20(22(26)28-5-2)23-17(19)14-30-18(24)12-9-13-29-16-10-7-6-8-11-16/h6-8,10-11,23H,4-5,9,12-14H2,1-3H3.
What are the key properties of diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate?
diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-(4-phenoxybutanoyloxymethyl)-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2997677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).