8-[(1E)-3-(5-chloro-2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

• ChemBase ID: 183261
• Molecular Formular: C18H13ClO6
• Molecular Mass: 360.74522
• Monoisotopic Mass: 360.04006582
• SMILES: c1(C(=O)/C=C/c2c3c(cc(C(=O)O)c2)COCO3)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)/C=C/c1cc(cc2c1OCOC2)C(=O)O)O
• InChI: InChI=1S/C18H13ClO6/c19-13-2-4-16(21)14(7-13)15(20)3-1-10-5-11(18(22)23)6-12-8-24-9-25-17(10)12/h1-7,21H,8-9H2,(H,22,23)/b3-1+
• InChIKey: UDYZHBFCKOOZJD-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1E)-3-(5-chloro-2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
• IUPAC Traditional name: 8-[(1E)-3-(5-chloro-2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid

Database IDs

• PubChem SID: 164239171
• PubChem CID: 5912203

CALCULATED PROPERTIES

• Acid pKa: 4.221318
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8536985
• LogD (pH = 7.4): 0.9470112
• Log P: 4.155069
• Molar Refractivity: 91.7897 cm^3
• Polarizability: 34.53515 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds