diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate

C30H28FNO7S — CID 132529424

IUPACdiethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C(C(=O)c2ccccc2)=C(F)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H28FNO7S/c1-4-38-28(34)30(29(35)39-5-2)25(21-12-8-6-9-13-21)24(26(33)22-14-10-7-11-15-22)27(31)32(30)40(36,37)23-18-16-20(3)17-19-23/h6-19,25H,4-5H2,1-3H3
InChIKeyXRIMQJIZNWVBPU-UHFFFAOYSA-N
MW565.62 g/mol
LogP4.71
Rot. Bonds9

About diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate

diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate (PubChem CID 132529424) has the molecular formula C30H28FNO7S and a molecular weight of 565.62 g/mol. Its IUPAC name is diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
PubChem CID132529424
Molecular FormulaC30H28FNO7S
Molecular Weight565.62 g/mol
Exact Mass565.16
IUPAC Namediethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C(C(=O)c2ccccc2)=C(F)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H28FNO7S/c1-4-38-28(34)30(29(35)39-5-2)25(21-12-8-6-9-13-21)24(26(33)22-14-10-7-11-15-22)27(31)32(30)40(36,37)23-18-16-20(3)17-19-23/h6-19,25H,4-5H2,1-3H3
InChIKeyXRIMQJIZNWVBPU-UHFFFAOYSA-N
XLogP4.71
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-fluorobenzoyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 102487263
diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134854445
diethyl (3R)-4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134954871
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529417
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate
CID 132529419
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-pyrrole-2,2,4-tricarboxylate
CID 132529425
diethyl (3R,4S)-4-benzoyl-1-(4-methylphenyl)sulfonyl-3-phenylazetidine-2,2-dicarboxylate
CID 71697118

Frequently Asked Questions

What is the IUPAC name of diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
The IUPAC name of diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate (CID 132529424) is diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C(C(=O)c2ccccc2)=C(F)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
The InChIKey is XRIMQJIZNWVBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO7S/c1-4-38-28(34)30(29(35)39-5-2)25(21-12-8-6-9-13-21)24(26(33)22-14-10-7-11-15-22)27(31)32(30)40(36,37)23-18-16-20(3)17-19-23/h6-19,25H,4-5H2,1-3H3.
What are the key properties of diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate has a molecular weight of 565.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate is sourced from PubChem (CID 132529424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).