methyl 2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetate

• ChemBase ID: 122708
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C16H17NO3/c1-11-8-14(10-18)12(2)17(11)15-6-4-13(5-7-15)9-16(19)20-3/h4-8,10H,9H2,1-3H3
• InChIKey: HXANJYAVBOKAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetate
• IUPAC Traditional name: methyl 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenyl]acetate
• Synonyms: methyl 2-(4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl)acetate

Database IDs

• PubChem SID: 162217061
• PubChem CID: 17571643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9289
• LogD (pH = 7.4): 1.9289
• Log P: 1.9289
• Molar Refractivity: 88.7705 cm^3
• Polarizability: 30.017374 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true