1-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 279818
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c1(c(n(c(c1)C)c1cc(c(cc1)OCC)OCC)C)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OCC)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C17H21NO4/c1-5-21-15-8-7-13(10-16(15)22-6-2)18-11(3)9-14(12(18)4)17(19)20/h7-10H,5-6H2,1-4H3,(H,19,20)
• InChIKey: VHBVWASPJZDXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-diethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(3,4-diethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444938
• PubChem SID: 164335728
• PubChem CID: 16228370

CALCULATED PROPERTIES

• Acid pKa: 3.385234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17984611
• LogD (pH = 7.4): -1.2292923
• Log P: 2.2863
• Molar Refractivity: 95.7896 cm^3
• Polarizability: 32.88273 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.615

Product Information

• Purity: 95%