4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid

C18H11FN2O3 — CID 59477521

IUPAC4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccc(F)c1
InChIInChI=1S/C18H11FN2O3/c19-13-3-1-2-11(6-13)16-10-21(9-12(16)8-20)14-4-5-15(18(23)24)17(22)7-14/h1-7,9-10,22H,(H,23,24)
InChIKeyZGEKNSFQEBVPGU-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.56
Rot. Bonds3

About 4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid

4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 59477521) has the molecular formula C18H11FN2O3 and a molecular weight of 322.30 g/mol. Its IUPAC name is 4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID59477521
Molecular FormulaC18H11FN2O3
Molecular Weight322.30 g/mol
Exact Mass322.08
IUPAC Name4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccc(F)c1
InChIInChI=1S/C18H11FN2O3/c19-13-3-1-2-11(6-13)16-10-21(9-12(16)8-20)14-4-5-15(18(23)24)17(22)7-14/h1-7,9-10,22H,(H,23,24)
InChIKeyZGEKNSFQEBVPGU-UHFFFAOYSA-N
XLogP3.56
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.56
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-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid (CID 59477521) is 4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccc(F)c1.
What is the InChIKey of 4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is ZGEKNSFQEBVPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O3/c19-13-3-1-2-11(6-13)16-10-21(9-12(16)8-20)14-4-5-15(18(23)24)17(22)7-14/h1-7,9-10,22H,(H,23,24).
What are the key properties of 4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
4-[3-cyano-4-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 322.30 g/mol, XLogP of 3.56, 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-(3-fluorophenyl)pyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59477521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).