diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate

C20H22Br2N2O8 — CID 102360742

IUPACdiethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(-c2[nH]c(C(=O)OCC)c(Br)c2C(=O)OCC)c(C(=O)OCC)c1Br
InChIInChI=1S/C20H22Br2N2O8/c1-5-29-17(25)9-11(21)15(19(27)31-7-3)23-13(9)14-10(18(26)30-6-2)12(22)16(24-14)20(28)32-8-4/h23-24H,5-8H2,1-4H3
InChIKeyOWYAXDBBJPAVDZ-UHFFFAOYSA-N
MW578.21 g/mol
LogP4.24
Rot. Bonds9

About diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate

diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate (PubChem CID 102360742) has the molecular formula C20H22Br2N2O8 and a molecular weight of 578.21 g/mol. Its IUPAC name is diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
PubChem CID102360742
Molecular FormulaC20H22Br2N2O8
Molecular Weight578.21 g/mol
Exact Mass575.97
IUPAC Namediethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(-c2[nH]c(C(=O)OCC)c(Br)c2C(=O)OCC)c(C(=O)OCC)c1Br
InChIInChI=1S/C20H22Br2N2O8/c1-5-29-17(25)9-11(21)15(19(27)31-7-3)23-13(9)14-10(18(26)30-6-2)12(22)16(24-14)20(28)32-8-4/h23-24H,5-8H2,1-4H3
InChIKeyOWYAXDBBJPAVDZ-UHFFFAOYSA-N
XLogP4.24
TPSA136.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.21
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
ethyl 5-[5-[5-[5-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 102398468
ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate
CID 171367362
ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 102398462
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate
CID 153483683
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate
CID 134831153
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676

Frequently Asked Questions

What is the IUPAC name of diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate (CID 102360742) is diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(-c2[nH]c(C(=O)OCC)c(Br)c2C(=O)OCC)c(C(=O)OCC)c1Br.
What is the InChIKey of diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is OWYAXDBBJPAVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N2O8/c1-5-29-17(25)9-11(21)15(19(27)31-7-3)23-13(9)14-10(18(26)30-6-2)12(22)16(24-14)20(28)32-8-4/h23-24H,5-8H2,1-4H3.
What are the key properties of diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate?
diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 578.21 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 102360742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).