4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid

C21H16N2O4 — CID 59477998

IUPAC4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOc1ccc(/C=C/c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1
InChIInChI=1S/C21H16N2O4/c1-27-18-7-3-14(4-8-18)2-5-15-12-23(13-16(15)11-22)17-6-9-19(21(25)26)20(24)10-17/h2-10,12-13,24H,1H3,(H,25,26)/b5-2+
InChIKeyVEAPEAJGQZSBHE-GORDUTHDSA-N
MW360.37 g/mol
LogP3.93
Rot. Bonds5

About 4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid

4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 59477998) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID59477998
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOc1ccc(/C=C/c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1
InChIInChI=1S/C21H16N2O4/c1-27-18-7-3-14(4-8-18)2-5-15-12-23(13-16(15)11-22)17-6-9-19(21(25)26)20(24)10-17/h2-10,12-13,24H,1H3,(H,25,26)/b5-2+
InChIKeyVEAPEAJGQZSBHE-GORDUTHDSA-N
XLogP3.93
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.93
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-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid (CID 59477998) is 4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid is COc1ccc(/C=C/c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1.
What is the InChIKey of 4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is VEAPEAJGQZSBHE-GORDUTHDSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-27-18-7-3-14(4-8-18)2-5-15-12-23(13-16(15)11-22)17-6-9-19(21(25)26)20(24)10-17/h2-10,12-13,24H,1H3,(H,25,26)/b5-2+.
What are the key properties of 4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
4-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 360.37 g/mol, XLogP of 3.93, 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-[(E)-2-(4-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59477998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).