2-chloro-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 193172
• Molecular Formular: C23H21ClO7
• Molecular Mass: 444.86164
• Monoisotopic Mass: 444.09758069
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c(c3)Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
• InChI: InChI=1S/C23H21ClO7/c1-27-19-8-12(9-20(28-2)21(19)29-3)22(25)31-18-11-17-15(10-16(18)24)13-6-4-5-7-14(13)23(26)30-17/h8-11H,4-7H2,1-3H3
• InChIKey: ADFWICITVGOVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 2-chloro-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164249082
• PubChem CID: 2937395

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6961823
• LogD (pH = 7.4): 4.6961823
• Log P: 4.6961823
• Molar Refractivity: 113.5848 cm^3
• Polarizability: 44.007248 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds