5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid

C17H18FNO4 — CID 82017904

IUPAC5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid
SMILESCCOC(=O)c1c(C)c(C(=O)O)c(C)n1Cc1cccc(F)c1
InChIInChI=1S/C17H18FNO4/c1-4-23-17(22)15-10(2)14(16(20)21)11(3)19(15)9-12-6-5-7-13(18)8-12/h5-8H,4,9H2,1-3H3,(H,20,21)
InChIKeyPNXKCNXZZAJREK-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.17
Rot. Bonds5

About 5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid

5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 82017904) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is 5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid
PubChem CID82017904
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid
SMILESCCOC(=O)c1c(C)c(C(=O)O)c(C)n1Cc1cccc(F)c1
InChIInChI=1S/C17H18FNO4/c1-4-23-17(22)15-10(2)14(16(20)21)11(3)19(15)9-12-6-5-7-13(18)8-12/h5-8H,4,9H2,1-3H3,(H,20,21)
InChIKeyPNXKCNXZZAJREK-UHFFFAOYSA-N
XLogP3.17
TPSA68.53 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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid (CID 82017904) is 5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid is CCOC(=O)c1c(C)c(C(=O)O)c(C)n1Cc1cccc(F)c1.
What is the InChIKey of 5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is PNXKCNXZZAJREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-4-23-17(22)15-10(2)14(16(20)21)11(3)19(15)9-12-6-5-7-13(18)8-12/h5-8H,4,9H2,1-3H3,(H,20,21).
What are the key properties of 5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid?
5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82017904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).