3-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl}prop-2-enoyl chloride

• ChemBase ID: 74149
• Molecular Formular: C21H21ClN2O4
• Molecular Mass: 400.85544
• Monoisotopic Mass: 400.11898484
• SMILES: ClC(=O)/C=C/c1cc(c(cc1)N1CCC(c2ccccc2OC)CC1)[N+](=O)[O-]
• Canonical SMILES: COc1ccccc1C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])/C=C/C(=O)Cl
• InChI: InChI=1S/C21H21ClN2O4/c1-28-20-5-3-2-4-17(20)16-10-12-23(13-11-16)18-8-6-15(7-9-21(22)25)14-19(18)24(26)27/h2-9,14,16H,10-13H2,1H3
• InChIKey: UGTTYZSHLZRXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl}prop-2-enoyl chloride
• IUPAC Traditional name: 3-{4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl}prop-2-enoyl chloride
• Synonyms: 4'-[4-(2-Methoxyphenyl)-1-piperidinyl]-3'-nitrocinnamoyl chloride

Database IDs

• MDL Number: MFCD01570805
• PubChem SID: 162039068
• PubChem CID: 5702844

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8309093
• LogD (pH = 7.4): 4.830961
• Log P: 4.8309617
• Molar Refractivity: 111.9205 cm^3
• Polarizability: 41.14689 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C

Safety Information

• Storage Warning: Irritant