3-{4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-nitrophenyl}prop-2-enoic acid

• ChemBase ID: 84780
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: [N+](=O)(c1c(ccc(c1)/C=C/C(=O)O)Oc1c2c(c(cc1)C)CCC2)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Oc1ccc(c2c1CCC2)C
• InChI: InChI=1S/C19H17NO5/c1-12-5-8-17(15-4-2-3-14(12)15)25-18-9-6-13(7-10-19(21)22)11-16(18)20(23)24/h5-11H,2-4H2,1H3,(H,21,22)
• InChIKey: HGKCAEOXQBCCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-nitrophenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-nitrophenyl}prop-2-enoic acid
• Synonyms: 3-{4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-nitrophenyl}acrylic acid

Database IDs

• MDL Number: MFCD01566942
• PubChem SID: 162071896
• PubChem CID: 5712108

CALCULATED PROPERTIES

• Acid pKa: 3.0622897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6919796
• LogD (pH = 7.4): 1.6307505
• Log P: 5.0974646
• Molar Refractivity: 94.5478 cm^3
• Polarizability: 34.80742 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false