diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

C30H36N2O8 — CID 3494754

IUPACdiethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(-c2ccc(-n3c(C)c(C(=O)OCC)c(C(=O)OCC)c3C)cc2)c1C
InChIInChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3
InChIKeyQHZVCUYLHZZXQD-UHFFFAOYSA-N
MW552.62 g/mol
LogP5.21
Rot. Bonds10

About diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate (PubChem CID 3494754) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
PubChem CID3494754
Molecular FormulaC30H36N2O8
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Namediethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(-c2ccc(-n3c(C)c(C(=O)OCC)c(C(=O)OCC)c3C)cc2)c1C
InChIInChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3
InChIKeyQHZVCUYLHZZXQD-UHFFFAOYSA-N
XLogP5.21
TPSA115.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate (CID 3494754) is diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(-c2ccc(-n3c(C)c(C(=O)OCC)c(C(=O)OCC)c3C)cc2)c1C.
What is the InChIKey of diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
The InChIKey is QHZVCUYLHZZXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3.
What are the key properties of diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?
diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate has a molecular weight of 552.62 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl]-2,5-dimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 3494754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).