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

C21H18N2O5 — CID 25052192

IUPAC4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIInChI=1S/C21H18N2O5/c1-27-8-9-28-20-5-3-2-4-16(20)18-13-23(12-14(18)11-22)15-6-7-17(21(25)26)19(24)10-15/h2-7,10,12-13,24H,8-9H2,1H3,(H,25,26)
InChIKeyJCUXHUIAPKNWGQ-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.44
Rot. Bonds7

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

4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 25052192) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID25052192
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCOCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N
InChIInChI=1S/C21H18N2O5/c1-27-8-9-28-20-5-3-2-4-16(20)18-13-23(12-14(18)11-22)15-6-7-17(21(25)26)19(24)10-15/h2-7,10,12-13,24H,8-9H2,1H3,(H,25,26)
InChIKeyJCUXHUIAPKNWGQ-UHFFFAOYSA-N
XLogP3.44
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid (CID 25052192) is 4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid is COCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N.
What is the InChIKey of 4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is JCUXHUIAPKNWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-27-8-9-28-20-5-3-2-4-16(20)18-13-23(12-14(18)11-22)15-6-7-17(21(25)26)19(24)10-15/h2-7,10,12-13,24H,8-9H2,1H3,(H,25,26).
What are the key properties of 4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid?
4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 378.38 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-[2-(2-methoxyethoxy)phenyl]pyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 25052192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).