dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate

C28H23NO5 — CID 102386187

IUPACdimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2)n(Cc2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C28H23NO5/c1-33-27(31)22-23(28(32)34-2)25(26(30)21-16-10-5-11-17-21)29(18-19-12-6-3-7-13-19)24(22)20-14-8-4-9-15-20/h3-17H,18H2,1-2H3
InChIKeyQFKCEFCIVHUHRC-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.01
Rot. Bonds7

About dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate

dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate (PubChem CID 102386187) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate
PubChem CID102386187
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Namedimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccccc2)n(Cc2ccccc2)c1C(=O)c1ccccc1
InChIInChI=1S/C28H23NO5/c1-33-27(31)22-23(28(32)34-2)25(26(30)21-16-10-5-11-17-21)29(18-19-12-6-3-7-13-19)24(22)20-14-8-4-9-15-20/h3-17H,18H2,1-2H3
InChIKeyQFKCEFCIVHUHRC-UHFFFAOYSA-N
XLogP5.01
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate
CID 175003273
dimethyl 4-benzyl-1-(4-bromobenzoyl)-6,7-dimethylpyrrolo[1,2-a]benzimidazole-2,3-dicarboxylate
CID 45051095
methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate
CID 132536891
dimethyl 1-benzyl-5-ethyl-4-propanoylpyrrole-2,3-dicarboxylate
CID 101336368
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
ethyl 1-benzoyl-4-benzyl-3-phenylpyrrolo[1,2-a]benzimidazole-2-carboxylate
CID 56931222
dimethyl 1-benzoylpyrrolo[1,2-a]quinoline-2,3-dicarboxylate
CID 44612996
dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate
CID 10504659
methyl 1-benzyl-5-methoxy-2-phenylbenzimidazole-4-carboxylate
CID 66899503
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate
CID 15326359
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate (CID 102386187) is dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n(Cc2ccccc2)c1C(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate?
The InChIKey is QFKCEFCIVHUHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c1-33-27(31)22-23(28(32)34-2)25(26(30)21-16-10-5-11-17-21)29(18-19-12-6-3-7-13-19)24(22)20-14-8-4-9-15-20/h3-17H,18H2,1-2H3.
What are the key properties of dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate?
dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate has a molecular weight of 453.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 102386187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).