4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid

C21H17FN2O3 — CID 70334420

IUPAC4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(Oc3ccc(F)cc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C21H17FN2O3/c1-3-18-17(12-23)19(20(21(25)26)24(18)2)13-4-8-15(9-5-13)27-16-10-6-14(22)7-11-16/h4-11H,3H2,1-2H3,(H,25,26)
InChIKeyZKQDGNGHHRQMNW-UHFFFAOYSA-N
MW364.38 g/mol
LogP4.76
Rot. Bonds5

About 4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid

4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 70334420) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID70334420
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Name4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(Oc3ccc(F)cc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C21H17FN2O3/c1-3-18-17(12-23)19(20(21(25)26)24(18)2)13-4-8-15(9-5-13)27-16-10-6-14(22)7-11-16/h4-11H,3H2,1-2H3,(H,25,26)
InChIKeyZKQDGNGHHRQMNW-UHFFFAOYSA-N
XLogP4.76
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid (CID 70334420) is 4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(Oc3ccc(F)cc3)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is ZKQDGNGHHRQMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c1-3-18-17(12-23)19(20(21(25)26)24(18)2)13-4-8-15(9-5-13)27-16-10-6-14(22)7-11-16/h4-11H,3H2,1-2H3,(H,25,26).
What are the key properties of 4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid?
4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 364.38 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethyl-3-[4-(4-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 70334420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).