Free Chemical Databases
-
[Synonyms]
AIDS156880
AIDS-156880
NSC632251 (AMMONIUM SALT)
Benzoic acid, 3,3'-carbonylbis[5-chloro-6-methoxy-
[Structure]
[ Properties Computed from Structure]
Molecular Weight 399.17898 [g/mol] Molecular Formula C17H12Cl2O7 XLogP 3.9 H-Bond Donor 2 H-Bond Acceptor 7 Rotatable Bond Count 6 Exact Mass 397.996008 MonoIsotopic Mass 397.996008 Topological Polar Surface Area 110 Heavy Atom Count 26 Formal Charge 0 Complexity 509 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 5-(3-carboxy-5-chloro-4-methoxybenzoyl)-3-chloro-2-methoxybenzoic acid
Canonical SMILES: COC1=C(C=C(C=C1Cl)C(=O)C2=CC(=C(C(=C2)Cl)OC)C(=O)O)C(=O)O
InChI: InChI=1/C17H12Cl2O7/c1-25-14-9(16(21)22)3-7(5-11(14)18)13(20)8-4-10(17
(23)24)15(26-2)12(19)6-8/h3-6H,1-2H3,(H,21,22)(H,23,24)/f/h21,23H
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