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

C20H14FN3O2 — CID 70950316

IUPAC4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
SMILESCN1C(F)=C(C#N)C(c2ccc(-c3ccccc3C#N)cc2)C1C(=O)O
InChIInChI=1S/C20H14FN3O2/c1-24-18(20(25)26)17(16(11-23)19(24)21)13-8-6-12(7-9-13)15-5-3-2-4-14(15)10-22/h2-9,17-18H,1H3,(H,25,26)
InChIKeyYOXWCIACBHQMAX-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.41
Rot. Bonds3

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

4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid (PubChem CID 70950316) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
PubChem CID70950316
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
SMILESCN1C(F)=C(C#N)C(c2ccc(-c3ccccc3C#N)cc2)C1C(=O)O
InChIInChI=1S/C20H14FN3O2/c1-24-18(20(25)26)17(16(11-23)19(24)21)13-8-6-12(7-9-13)15-5-3-2-4-14(15)10-22/h2-9,17-18H,1H3,(H,25,26)
InChIKeyYOXWCIACBHQMAX-UHFFFAOYSA-N
XLogP3.41
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid (CID 70950316) is 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid is CN1C(F)=C(C#N)C(c2ccc(-c3ccccc3C#N)cc2)C1C(=O)O.
What is the InChIKey of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The InChIKey is YOXWCIACBHQMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2/c1-24-18(20(25)26)17(16(11-23)19(24)21)13-8-6-12(7-9-13)15-5-3-2-4-14(15)10-22/h2-9,17-18H,1H3,(H,25,26).
What are the key properties of 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-fluoro-1-methyl-2,3-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 70950316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).