3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid

• ChemBase ID: 311553
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(C(=O)O)ccc1C
• Canonical SMILES: O=Cc1cc(n(c1C)c1cc(ccc1C)C(=O)O)C
• InChI: InChI=1S/C15H15NO3/c1-9-4-5-12(15(18)19)7-14(9)16-10(2)6-13(8-17)11(16)3/h4-8H,1-3H3,(H,18,19)
• InChIKey: JROHLCMQZNZGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid
• Synonyms: 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid

Database IDs

• CAS Number: 505071-98-7
• MDL Number: MFCD02629500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8720812
• LogD (pH = 7.4): 0.16501725
• Log P: 3.2173936
• Molar Refractivity: 84.9912 cm^3
• Polarizability: 27.819975 Å^3
• Polar Surface Area: 59.3 Å^2