diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate

C24H25NO4 — CID 67238833

IUPACdiethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)OCC)n(Cc2ccccc2)c1C
InChIInChI=1S/C24H25NO4/c1-4-28-23(26)20-17(3)25(16-18-12-8-6-9-13-18)22(24(27)29-5-2)21(20)19-14-10-7-11-15-19/h6-15H,4-5,16H2,1-3H3
InChIKeyZVUIWYDHUWEURQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.87
Rot. Bonds7

About diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate

diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate (PubChem CID 67238833) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
PubChem CID67238833
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namediethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C(=O)OCC)n(Cc2ccccc2)c1C
InChIInChI=1S/C24H25NO4/c1-4-28-23(26)20-17(3)25(16-18-12-8-6-9-13-18)22(24(27)29-5-2)21(20)19-14-10-7-11-15-19/h6-15H,4-5,16H2,1-3H3
InChIKeyZVUIWYDHUWEURQ-UHFFFAOYSA-N
XLogP4.87
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
2-O-(3-chloropropyl) 4-O-ethyl 1-ethyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66914809
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931222
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
ethyl 1-amino-4-methyl-3-phenylpyrrole-2-carboxylate
CID 121004582
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate (CID 67238833) is diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate is CCOC(=O)c1c(-c2ccccc2)c(C(=O)OCC)n(Cc2ccccc2)c1C.
What is the InChIKey of diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate?
The InChIKey is ZVUIWYDHUWEURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-28-23(26)20-17(3)25(16-18-12-8-6-9-13-18)22(24(27)29-5-2)21(20)19-14-10-7-11-15-19/h6-15H,4-5,16H2,1-3H3.
What are the key properties of diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate?
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate is sourced from PubChem (CID 67238833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).