4-formyl-2-methoxyphenyl 3,4-dichlorobenzoate

• ChemBase ID: 84098
• Molecular Formular: C15H10Cl2O4
• Molecular Mass: 325.1435
• Monoisotopic Mass: 323.99561416
• SMILES: O(c1c(cc(cc1)C=O)OC)C(=O)c1ccc(c(c1)Cl)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H10Cl2O4/c1-20-14-6-9(8-18)2-5-13(14)21-15(19)10-3-4-11(16)12(17)7-10/h2-8H,1H3
• InChIKey: QWAUGMRTTSKXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 3,4-dichlorobenzoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 3,4-dichlorobenzoate
• Synonyms: 4-formyl-2-methoxyphenyl 3,4-dichlorobenzoate

Database IDs

• MDL Number: MFCD01764299
• PubChem SID: 162071214
• PubChem CID: 2781443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3976016
• LogD (pH = 7.4): 4.3976016
• Log P: 4.3976016
• Molar Refractivity: 80.5177 cm^3
• Polarizability: 30.751652 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true