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

C20H16N2O4 — CID 59477866

IUPAC4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIInChI=1S/C20H16N2O4/c1-2-26-19-6-4-3-5-15(19)17-12-22(11-13(17)10-21)14-7-8-16(20(24)25)18(23)9-14/h3-9,11-12,23H,2H2,1H3,(H,24,25)
InChIKeyCILWGKQAKTYWED-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.82
Rot. Bonds5

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

4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 59477866) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID59477866
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIInChI=1S/C20H16N2O4/c1-2-26-19-6-4-3-5-15(19)17-12-22(11-13(17)10-21)14-7-8-16(20(24)25)18(23)9-14/h3-9,11-12,23H,2H2,1H3,(H,24,25)
InChIKeyCILWGKQAKTYWED-UHFFFAOYSA-N
XLogP3.82
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid (CID 59477866) is 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid is CCOc1ccccc1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N.
What is the InChIKey of 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is CILWGKQAKTYWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-2-26-19-6-4-3-5-15(19)17-12-22(11-13(17)10-21)14-7-8-16(20(24)25)18(23)9-14/h3-9,11-12,23H,2H2,1H3,(H,24,25).
What are the key properties of 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid?
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 348.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59477866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).