methyl 3,3-dichloro-2-[(2,2-dichloro-1-phenylcyclopropyl)methyl]prop-2-enoate

• ChemBase ID: 83523
• Molecular Formular: C14H12Cl4O2
• Molecular Mass: 354.05588
• Monoisotopic Mass: 351.95914034
• SMILES: ClC1(C(C1)(c1ccccc1)CC(=C(Cl)Cl)C(=O)OC)Cl
• Canonical SMILES: COC(=O)C(=C(Cl)Cl)CC1(CC1(Cl)Cl)c1ccccc1
• InChI: InChI=1S/C14H12Cl4O2/c1-20-12(19)10(11(15)16)7-13(8-14(13,17)18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: BFCHNYBQSMYWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3-dichloro-2-[(2,2-dichloro-1-phenylcyclopropyl)methyl]prop-2-enoate
• IUPAC Traditional name: methyl 3,3-dichloro-2-[(2,2-dichloro-1-phenylcyclopropyl)methyl]prop-2-enoate
• Synonyms: methyl 3,3-dichloro-2-[(2,2-dichloro-1-phenylcyclopropyl)methyl]acrylate

Database IDs

• MDL Number: MFCD00101330
• PubChem SID: 162070640
• PubChem CID: 2780445

CALCULATED PROPERTIES

• Acid pKa: 4.1648855
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5945919
• LogD (pH = 7.4): 1.8848236
• Log P: 4.946655
• Molar Refractivity: 93.5041 cm^3
• Polarizability: 32.26742 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true