diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate

C19H21NO5 — CID 11371307

IUPACdiethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(C(=O)c2ccccc2)c1C
InChIInChI=1S/C19H21NO5/c1-5-24-18(22)15-12(3)20(13(4)16(15)19(23)25-6-2)17(21)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3
InChIKeyORTIHHRYEBHTMQ-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.15
Rot. Bonds5

About diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate

diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate (PubChem CID 11371307) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
PubChem CID11371307
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namediethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c(C)n(C(=O)c2ccccc2)c1C
InChIInChI=1S/C19H21NO5/c1-5-24-18(22)15-12(3)20(13(4)16(15)19(23)25-6-2)17(21)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3
InChIKeyORTIHHRYEBHTMQ-UHFFFAOYSA-N
XLogP3.15
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 158970570
CID 158970570
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
ethyl 1-benzoyl-3-bromoindole-2-carboxylate
CID 68975642
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl benzoate;phthalic acid
CID 159584831

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate (CID 11371307) is diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(C(=O)c2ccccc2)c1C.
What is the InChIKey of diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate?
The InChIKey is ORTIHHRYEBHTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-5-24-18(22)15-12(3)20(13(4)16(15)19(23)25-6-2)17(21)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3.
What are the key properties of diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate?
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 11371307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).