4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid

C18H12N2O3 — CID 59477789

IUPAC4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1
InChIInChI=1S/C18H12N2O3/c19-9-13-10-20(11-16(13)12-4-2-1-3-5-12)14-6-7-15(18(22)23)17(21)8-14/h1-8,10-11,21H,(H,22,23)
InChIKeyKTIOENPGGRVZED-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.42
Rot. Bonds3

About 4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid

4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid (PubChem CID 59477789) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid
PubChem CID59477789
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1
InChIInChI=1S/C18H12N2O3/c19-9-13-10-20(11-16(13)12-4-2-1-3-5-12)14-6-7-15(18(22)23)17(21)8-14/h1-8,10-11,21H,(H,22,23)
InChIKeyKTIOENPGGRVZED-UHFFFAOYSA-N
XLogP3.42
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid (CID 59477789) is 4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1.
What is the InChIKey of 4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is KTIOENPGGRVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3/c19-9-13-10-20(11-16(13)12-4-2-1-3-5-12)14-6-7-15(18(22)23)17(21)8-14/h1-8,10-11,21H,(H,22,23).
What are the key properties of 4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 304.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 59477789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).