ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C23H23NO3 — CID 10451241

IUPACethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2ccccc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C23H23NO3/c1-4-27-23(26)21-17(3)24(15-18-11-7-5-8-12-18)16(2)20(21)22(25)19-13-9-6-10-14-19/h5-14H,4,15H2,1-3H3
InChIKeyRYSXQJNSOROHTD-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.56
Rot. Bonds6

About ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate

ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 10451241) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID10451241
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Nameethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2ccccc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C23H23NO3/c1-4-27-23(26)21-17(3)24(15-18-11-7-5-8-12-18)16(2)20(21)22(25)19-13-9-6-10-14-19/h5-14H,4,15H2,1-3H3
InChIKeyRYSXQJNSOROHTD-UHFFFAOYSA-N
XLogP4.56
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
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
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931222
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 10451241) is ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C(=O)c2ccccc2)c(C)n(Cc2ccccc2)c1C.
What is the InChIKey of ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is RYSXQJNSOROHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-4-27-23(26)21-17(3)24(15-18-11-7-5-8-12-18)16(2)20(21)22(25)19-13-9-6-10-14-19/h5-14H,4,15H2,1-3H3.
What are the key properties of ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 10451241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).