4-(6-methoxynaphthalen-2-yl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 262838
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1(c(c2cc3c(cc(cc3)OC)cc2)c[nH]c1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1c[nH]cc1C(=O)O
• InChI: InChI=1S/C16H13NO3/c1-20-13-5-4-10-6-12(3-2-11(10)7-13)14-8-17-9-15(14)16(18)19/h2-9,17H,1H3,(H,18,19)
• InChIKey: BDSDNHNWDSQGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxynaphthalen-2-yl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-(6-methoxynaphthalen-2-yl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-(6-methoxynaphthalen-2-yl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11217988
• PubChem SID: 164318748
• PubChem CID: 43316751

CALCULATED PROPERTIES

• Acid pKa: 3.519312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2166429
• LogD (pH = 7.4): -0.17978403
• Log P: 3.1897438
• Molar Refractivity: 76.1226 cm^3
• Polarizability: 31.375235 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.928

Product Information

• Purity: 95%