2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C17H18FNO4 — CID 2601268

IUPAC2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCc2ccccc2F)c1C
InChIInChI=1S/C17H18FNO4/c1-4-22-17(21)15-10(2)14(11(3)19-15)16(20)23-9-12-7-5-6-8-13(12)18/h5-8,19H,4,9H2,1-3H3
InChIKeyAOHPZXYMKDSMLT-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.30
Rot. Bonds5

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

2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2601268) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2601268
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OCc2ccccc2F)c1C
InChIInChI=1S/C17H18FNO4/c1-4-22-17(21)15-10(2)14(11(3)19-15)16(20)23-9-12-7-5-6-8-13(12)18/h5-8,19H,4,9H2,1-3H3
InChIKeyAOHPZXYMKDSMLT-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278365
2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278355
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
ethyl 4-[(2-ethylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22515576
4-O-[2-(2,6-diethylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198728
ethyl 5-[(2,3-difluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60596807
2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2633470
2-O-ethyl 4-O-(imidazo[1,2-a]pyridin-2-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7173028

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2601268) is 2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OCc2ccccc2F)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is AOHPZXYMKDSMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-4-22-17(21)15-10(2)14(11(3)19-15)16(20)23-9-12-7-5-6-8-13(12)18/h5-8,19H,4,9H2,1-3H3.
What are the key properties of 2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 319.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2601268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).