1,3-bis[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]propan-1-one

• ChemBase ID: 185014
• Molecular Formular: C25H34O3
• Molecular Mass: 382.53566
• Monoisotopic Mass: 382.25079495
• SMILES: c1(cc(c(cc1C)OC)C(C)C)C(=O)CCc1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CCC(=O)c1cc(C(C)C)c(cc1C)OC
• InChI: InChI=1S/C25H34O3/c1-15(2)20-13-19(17(5)11-24(20)27-7)9-10-23(26)22-14-21(16(3)4)25(28-8)12-18(22)6/h11-16H,9-10H2,1-8H3
• InChIKey: IHQNUJDSQLUCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]propan-1-one
• IUPAC Traditional name: 1,3-bis(5-isopropyl-4-methoxy-2-methylphenyl)propan-1-one

Database IDs

• PubChem SID: 164240924
• PubChem CID: 1788216

CALCULATED PROPERTIES

• Acid pKa: 17.317396
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.0113206
• LogD (pH = 7.4): 7.0113206
• Log P: 7.0113206
• Molar Refractivity: 117.1741 cm^3
• Polarizability: 44.976215 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds