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

C21H16N2O4 — CID 59478047

IUPAC4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOc1ccccc1/C=C/c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIInChI=1S/C21H16N2O4/c1-27-20-5-3-2-4-14(20)6-7-15-12-23(13-16(15)11-22)17-8-9-18(21(25)26)19(24)10-17/h2-10,12-13,24H,1H3,(H,25,26)/b7-6+
InChIKeyYDFHAOUAESKQSU-VOTSOKGWSA-N
MW360.37 g/mol
LogP3.93
Rot. Bonds5

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

4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 59478047) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID59478047
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOc1ccccc1/C=C/c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIInChI=1S/C21H16N2O4/c1-27-20-5-3-2-4-14(20)6-7-15-12-23(13-16(15)11-22)17-8-9-18(21(25)26)19(24)10-17/h2-10,12-13,24H,1H3,(H,25,26)/b7-6+
InChIKeyYDFHAOUAESKQSU-VOTSOKGWSA-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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Related Compounds

2-hydroxy-4-(1H-pyrrol-1-yl)benzoic acid
CID 648800
4-(3-Butyl-4-cyanopyrrol-1-yl)-2-hydroxybenzoic acid
CID 59477845
4-[3-Cyano-4-(furan-2-yl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 59478131
Xanthine oxidase-IN-1
CID 25052183
4-(3-Cyano-4-phenylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 59477789
4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 46179566
4-(3-Cyano-5-fluoroindol-1-yl)-2-hydroxybenzoic acid
CID 25020793
4-(4-Benzyloxy-3-cyanoindol-1-yl)benzoic acid
CID 25051856
4-(3-Cyano-6-phenylmethoxyindol-1-yl)-2-hydroxybenzoic acid
CID 25052185
4-[3-Cyano-4-(2-hydroxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 25052189
4-{3-Cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrole-1-yl}-2-hydroxy benzoic acid
CID 25052192
4-(3-Cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid
CID 25052194

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid (CID 59478047) is 4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid is COc1ccccc1/C=C/c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N.
What is the InChIKey of 4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is YDFHAOUAESKQSU-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-27-20-5-3-2-4-14(20)6-7-15-12-23(13-16(15)11-22)17-8-9-18(21(25)26)19(24)10-17/h2-10,12-13,24H,1H3,(H,25,26)/b7-6+.
What are the key properties of 4-[3-cyano-4-[(E)-2-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
4-[3-cyano-4-[(E)-2-(2-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-(2-methoxyphenyl)ethenyl]pyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59478047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).