diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate

C20H25NO10 — CID 134831153

IUPACdiethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)CC(=O)c1[nH]c(C(=O)CC(=O)OCC)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C20H25NO10/c1-5-28-13(24)9-11(22)17-15(19(26)30-7-3)16(20(27)31-8-4)18(21-17)12(23)10-14(25)29-6-2/h21H,5-10H2,1-4H3
InChIKeyYIQBDKZETDSMSW-UHFFFAOYSA-N
MW439.42 g/mol
LogP1.64
Rot. Bonds12

About diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate

diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate (PubChem CID 134831153) has the molecular formula C20H25NO10 and a molecular weight of 439.42 g/mol. Its IUPAC name is diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate
PubChem CID134831153
Molecular FormulaC20H25NO10
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Namediethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)CC(=O)c1[nH]c(C(=O)CC(=O)OCC)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C20H25NO10/c1-5-28-13(24)9-11(22)17-15(19(26)30-7-3)16(20(27)31-8-4)18(21-17)12(23)10-14(25)29-6-2/h21H,5-10H2,1-4H3
InChIKeyYIQBDKZETDSMSW-UHFFFAOYSA-N
XLogP1.64
TPSA155.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 2-(2-ethoxy-2-oxoethyl)-4-hydroxy-5-methyl-1H-pyrrole-3-carboxylate
CID 70534092
diethyl 3-methyl-5-[(4-methylphenyl)carbamoyl]-1H-pyrrole-2,4-dicarboxylate
CID 10089768
diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
CID 102360742
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate (CID 134831153) is diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate is CCOC(=O)CC(=O)c1[nH]c(C(=O)CC(=O)OCC)c(C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate?
The InChIKey is YIQBDKZETDSMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO10/c1-5-28-13(24)9-11(22)17-15(19(26)30-7-3)16(20(27)31-8-4)18(21-17)12(23)10-14(25)29-6-2/h21H,5-10H2,1-4H3.
What are the key properties of diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate?
diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate has a molecular weight of 439.42 g/mol, XLogP of 1.64, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 134831153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).