diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate

C26H26N4O4 — CID 163814978

IUPACdiethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1c(C)c(-c2cc3[nH]ccc3[nH]2)c(C(=O)OCC)c(C)c1-c1cc2[nH]ccc2[nH]1
InChIInChI=1S/C26H26N4O4/c1-5-33-25(31)23-13(3)22(20-12-18-16(30-20)8-10-28-18)24(26(32)34-6-2)14(4)21(23)19-11-17-15(29-19)7-9-27-17/h7-12,27-30H,5-6H2,1-4H3
InChIKeyNQNJTMORHUIJSI-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.61
Rot. Bonds6

About diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate

diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate (PubChem CID 163814978) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate
PubChem CID163814978
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Namediethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate
SMILESCCOC(=O)c1c(C)c(-c2cc3[nH]ccc3[nH]2)c(C(=O)OCC)c(C)c1-c1cc2[nH]ccc2[nH]1
InChIInChI=1S/C26H26N4O4/c1-5-33-25(31)23-13(3)22(20-12-18-16(30-20)8-10-28-18)24(26(32)34-6-2)14(4)21(23)19-11-17-15(29-19)7-9-27-17/h7-12,27-30H,5-6H2,1-4H3
InChIKeyNQNJTMORHUIJSI-UHFFFAOYSA-N
XLogP5.61
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate with MolForge

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Related Compounds

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ethyl 2,4,6-triethylbenzoate
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ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
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ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate
CID 119084000
ethyl 2-(difluoromethyl)-4-oxo-1H-pyridine-3-carboxylate
CID 133093183
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 2-(diaminomethylideneamino)-4-ethyl-1H-indole-3-carboxylate
CID 140973256
ethyl 4-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 123135299

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate (CID 163814978) is diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate is CCOC(=O)c1c(C)c(-c2cc3[nH]ccc3[nH]2)c(C(=O)OCC)c(C)c1-c1cc2[nH]ccc2[nH]1.
What is the InChIKey of diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate?
The InChIKey is NQNJTMORHUIJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-5-33-25(31)23-13(3)22(20-12-18-16(30-20)8-10-28-18)24(26(32)34-6-2)14(4)21(23)19-11-17-15(29-19)7-9-27-17/h7-12,27-30H,5-6H2,1-4H3.
What are the key properties of diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate?
diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate has a molecular weight of 458.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(1,4-dihydropyrrolo[3,2-b]pyrrol-5-yl)-3,6-dimethylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 163814978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).