Free Chemical Databases
-
[Synonyms]
NSC382729
[Structure]
[ Properties Computed from Structure]
Molecular Weight 495.5259 [g/mol] Molecular Formula C29H25N3O5 XLogP 3.1 H-Bond Donor 1 H-Bond Acceptor 7 Rotatable Bond Count 9 Tautomer Count 12 Exact Mass 495.179421 MonoIsotopic Mass 495.179421 Topological Polar Surface Area 97.3 Heavy Atom Count 37 Formal Charge 0 Complexity 937 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: 4,5-bis[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-1,6a-dihydropyrrolo[3,
2-d]pyrazol-3-one
Canonical SMILES: COC1=CC=C(C=C1)C(=O)CC2=C3C(NN(C3=O)C4=CC=CC=C4)N=C2CC(=O)C5=CC=C(C=C5)
OC
InChI: InChI=1/C29H25N3O5/c1-36-21-12-8-18(9-13-21)25(33)16-23-24(17-26(34)19-
10-14-22(37-2)15-11-19)30-28-27(23)29(35)32(31-28)20-6-4-3-5-7-20/h3-15,
28,31H,16-17H2,1-2H3
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