4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid

C22H14N2O2 — CID 59478076

IUPAC4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc2ccccc2c1
InChIInChI=1S/C22H14N2O2/c23-12-19-13-24(20-9-7-16(8-10-20)22(25)26)14-21(19)18-6-5-15-3-1-2-4-17(15)11-18/h1-11,13-14H,(H,25,26)
InChIKeyIUYKJXIXYQXXEJ-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.87
Rot. Bonds3

About 4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid

4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid (PubChem CID 59478076) has the molecular formula C22H14N2O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
PubChem CID59478076
Molecular FormulaC22H14N2O2
Molecular Weight338.37 g/mol
Exact Mass338.11
IUPAC Name4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc2ccccc2c1
InChIInChI=1S/C22H14N2O2/c23-12-19-13-24(20-9-7-16(8-10-20)22(25)26)14-21(19)18-6-5-15-3-1-2-4-17(15)11-18/h1-11,13-14H,(H,25,26)
InChIKeyIUYKJXIXYQXXEJ-UHFFFAOYSA-N
XLogP4.87
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-carboxyphenyl)-4-cyanopyrrole-3-carboxylic acid
CID 59477916
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357
4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid
CID 145494243
4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
4-[3-cyano-4-[2-(3-hydroxypropoxy)phenyl]pyrrol-1-yl]benzoic acid
CID 59478054
5-(3-cyano-4-phenylpyrrol-1-yl)pyridine-2-carboxylic acid
CID 59477683
4,5-dinaphthalen-2-ylbenzene-1,2-dicarbonitrile
CID 135379494
4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 59477521
4-[3-cyano-4-[2-[(2-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477754
4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid
CID 177464777
methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate
CID 58003631

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid (CID 59478076) is 4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc2ccccc2c1.
What is the InChIKey of 4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid?
The InChIKey is IUYKJXIXYQXXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O2/c23-12-19-13-24(20-9-7-16(8-10-20)22(25)26)14-21(19)18-6-5-15-3-1-2-4-17(15)11-18/h1-11,13-14H,(H,25,26).
What are the key properties of 4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid?
4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid has a molecular weight of 338.37 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 59478076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).