dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

C15H14FNO4 — CID 130224514

IUPACdimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)OC)c1-c1ccc(F)cc1
InChIInChI=1S/C15H14FNO4/c1-8-11(14(18)20-2)12(13(17-8)15(19)21-3)9-4-6-10(16)7-5-9/h4-7,17H,1-3H3
InChIKeyUZHAVMFMIFUCKO-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.70
Rot. Bonds3

About dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate

dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 130224514) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID130224514
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Namedimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)OC)c1-c1ccc(F)cc1
InChIInChI=1S/C15H14FNO4/c1-8-11(14(18)20-2)12(13(17-8)15(19)21-3)9-4-6-10(16)7-5-9/h4-7,17H,1-3H3
InChIKeyUZHAVMFMIFUCKO-UHFFFAOYSA-N
XLogP2.70
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616465
methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
CID 23030382
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451
methyl 3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786851
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-(prop-2-enylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616433
diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 164523379
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 7616471
ethyl 5-[2-(2,3-dimethylanilino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616491
methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86832502
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate (CID 130224514) is dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1[nH]c(C)c(C(=O)OC)c1-c1ccc(F)cc1.
What is the InChIKey of dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is UZHAVMFMIFUCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-8-11(14(18)20-2)12(13(17-8)15(19)21-3)9-4-6-10(16)7-5-9/h4-7,17H,1-3H3.
What are the key properties of dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 291.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 130224514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).