diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate

C20H25NO4 — CID 914940

IUPACdiethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccccc2)c1C
InChIInChI=1S/C20H25NO4/c1-5-24-19(22)17-14(3)21(13-12-16-10-8-7-9-11-16)15(4)18(17)20(23)25-6-2/h7-11H,5-6,12-13H2,1-4H3
InChIKeyPLFVUZXOPPJUIR-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.70
Rot. Bonds7

About diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate

diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate (PubChem CID 914940) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate
PubChem CID914940
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namediethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccccc2)c1C
InChIInChI=1S/C20H25NO4/c1-5-24-19(22)17-14(3)21(13-12-16-10-8-7-9-11-16)15(4)18(17)20(23)25-6-2/h7-11H,5-6,12-13H2,1-4H3
InChIKeyPLFVUZXOPPJUIR-UHFFFAOYSA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742170
Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
Pyrrolo(1,2-b)isoquinoline-1,2-dicarboxylic acid, 5,10-dihydro-3-methyl-, dimethyl ester
CID 461168
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740
8-Ethoxy-1,3-dimethyl-2-pentyl-2H-cyclohepta[c]pyrrol-4-one
CID 3149364
8-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-one
CID 659814
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
8-ethoxy-1,3-dimethyl-2-(2-oxo-2-phenylethyl)cyclohepta[c]pyrrol-4(2H)-one
CID 907804
2-benzyl-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
CID 3145884
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090

Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate (CID 914940) is diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(CCc2ccccc2)c1C.
What is the InChIKey of diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate?
The InChIKey is PLFVUZXOPPJUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-5-24-19(22)17-14(3)21(13-12-16-10-8-7-9-11-16)15(4)18(17)20(23)25-6-2/h7-11H,5-6,12-13H2,1-4H3.
What are the key properties of diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate?
diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 914940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).