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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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).