4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid

C21H18F2N2O2 — CID 70950215

IUPAC4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
SMILESCCC1=C(C#N)C(c2ccc(-c3ccc(F)cc3F)cc2)C(C(=O)O)N1C
InChIInChI=1S/C21H18F2N2O2/c1-3-18-16(11-24)19(20(21(26)27)25(18)2)13-6-4-12(5-7-13)15-9-8-14(22)10-17(15)23/h4-10,19-20H,3H2,1-2H3,(H,26,27)
InChIKeyGJUPDHJNAUQBSF-UHFFFAOYSA-N
MW368.38 g/mol
LogP4.30
Rot. Bonds4

About 4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid

4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid (PubChem CID 70950215) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is 4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
PubChem CID70950215
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Name4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
SMILESCCC1=C(C#N)C(c2ccc(-c3ccc(F)cc3F)cc2)C(C(=O)O)N1C
InChIInChI=1S/C21H18F2N2O2/c1-3-18-16(11-24)19(20(21(26)27)25(18)2)13-6-4-12(5-7-13)15-9-8-14(22)10-17(15)23/h4-10,19-20H,3H2,1-2H3,(H,26,27)
InChIKeyGJUPDHJNAUQBSF-UHFFFAOYSA-N
XLogP4.30
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid (CID 70950215) is 4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid is CCC1=C(C#N)C(c2ccc(-c3ccc(F)cc3F)cc2)C(C(=O)O)N1C.
What is the InChIKey of 4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The InChIKey is GJUPDHJNAUQBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c1-3-18-16(11-24)19(20(21(26)27)25(18)2)13-6-4-12(5-7-13)15-9-8-14(22)10-17(15)23/h4-10,19-20H,3H2,1-2H3,(H,26,27).
What are the key properties of 4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid has a molecular weight of 368.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-(2,4-difluorophenyl)phenyl]-5-ethyl-1-methyl-2,3-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 70950215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).