Free Chemical Databases
-
[Synonyms]
NSC97725
[Structure]
[ Properties Computed from Structure]
Molecular Weight 328.3591 [g/mol] Molecular Formula C19H20O5 XLogP 3 H-Bond Donor 2 H-Bond Acceptor 5 Rotatable Bond Count 8 Exact Mass 328.131074 MonoIsotopic Mass 328.131074 Topological Polar Surface Area 83.8 Heavy Atom Count 24 Formal Charge 0 Complexity 400 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 3-[(3-methoxyphenyl)-phenylmethyl]pentanedioic acid
Canonical SMILES: COC1=CC=CC(=C1)C(C2=CC=CC=C2)C(CC(=O)O)CC(=O)O
InChI: InChI=1/C19H20O5/c1-24-16-9-5-8-14(10-16)19(13-6-3-2-4-7-13)15(11-17(20)
21)12-18(22)23/h2-10,15,19H,11-12H2,1H3,(H,20,21)(H,22,23)/f/h20,22H
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