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

C17H18FNO4 — CID 164523379

IUPACdiethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1cccc(F)c1
InChIInChI=1S/C17H18FNO4/c1-4-22-16(20)13-10(3)19-15(17(21)23-5-2)14(13)11-7-6-8-12(18)9-11/h6-9,19H,4-5H2,1-3H3
InChIKeyIYLJWQRMQMRYHV-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.48
Rot. Bonds5

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

diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 164523379) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID164523379
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Namediethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1cccc(F)c1
InChIInChI=1S/C17H18FNO4/c1-4-22-16(20)13-10(3)19-15(17(21)23-5-2)14(13)11-7-6-8-12(18)9-11/h6-9,19H,4-5H2,1-3H3
InChIKeyIYLJWQRMQMRYHV-UHFFFAOYSA-N
XLogP3.48
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616228
ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616372
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195
ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 79324807
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 5-[2-(2,3-dimethylanilino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616491
ethyl 6-chloro-7-(3-fluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxylate
CID 66585038
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 7616471
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-(prop-2-enylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616433
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616465

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate (CID 164523379) is diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1cccc(F)c1.
What is the InChIKey of diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is IYLJWQRMQMRYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-4-22-16(20)13-10(3)19-15(17(21)23-5-2)14(13)11-7-6-8-12(18)9-11/h6-9,19H,4-5H2,1-3H3.
What are the key properties of diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 164523379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).