dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate

C21H20FNO4 — CID 11257185

IUPACdimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(F)N(C)C(c2ccccc2)(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C21H20FNO4/c1-23-18(22)16(19(24)26-2)17(20(25)27-3)21(23,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,17H,1-3H3
InChIKeyYZXWYBGJKFJBSS-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.02
Rot. Bonds4

About dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate

dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate (PubChem CID 11257185) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate
PubChem CID11257185
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Namedimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(F)N(C)C(c2ccccc2)(c2ccccc2)C1C(=O)OC
InChIInChI=1S/C21H20FNO4/c1-23-18(22)16(19(24)26-2)17(20(25)27-3)21(23,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,17H,1-3H3
InChIKeyYZXWYBGJKFJBSS-UHFFFAOYSA-N
XLogP3.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 1-methyl-2,2-diphenyl-2,3-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 101372479
(2Rs,3rs)-dimethyl 1-benzyl-2-phenyl-2,3-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 101372480
Dimethyl-(2rs,3sr)-2-phenyl-1-phenethyl-2,3-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 101372481
methyl 1-benzyl-2-methyl-2,5-diphenyl-3H-pyrrole-4-carboxylate
CID 134850144
dimethyl (2S,3R)-1-ethyl-2,5-bis(4-methylphenyl)-2,3-dihydropyrrole-3,4-dicarboxylate
CID 135030953
Diethyl 1,6-dimethyl-2,2-diphenylpyridine-3,5-dicarboxylate
CID 138975577
diethyl (2R)-1,2-dimethyl-2,6-diphenylpyridine-3,5-dicarboxylate
CID 138975578
methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate
CID 154722203
Diethyl 3-phenyl-2,3-dihydroindolizine-1,2-dicarboxylate
CID 154723141
Dimethyl 1-benzyl-3-(2,3,6-trifluorophenyl)pyrrolidine-3,4-dicarboxylate
CID 131850321
dimethyl 1-methyl-2,5-diphenyl-2,3-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 18552452
dimethyl (2S,3R,4R)-1-butyl-2-phenylpyrrolidine-3,4-dicarboxylate
CID 21629793

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate (CID 11257185) is dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate is COC(=O)C1=C(F)N(C)C(c2ccccc2)(c2ccccc2)C1C(=O)OC.
What is the InChIKey of dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate?
The InChIKey is YZXWYBGJKFJBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-23-18(22)16(19(24)26-2)17(20(25)27-3)21(23,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,17H,1-3H3.
What are the key properties of dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate?
dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate has a molecular weight of 369.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-fluoro-1-methyl-2,2-diphenyl-3H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 11257185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).