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SBC-115076 2mg

CAT: 0628-A15769-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A15769-2Size:2 mg
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CAS Number
489415-96-5

Chemical Information

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CAS Number489415-96-5
PubChem CID5734410
IUPAC Name(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
Molecular FormulaC31H33N3O5
Molecular Weight527.6
XLogP3.7
Topological Polar Surface Area92.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity860
SMILES
CC1=C(C=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=NC=C4)/O)OCC5=CC=CC=C5
InChI
InChI=1S/C31H33N3O5/c1-22-20-25(8-9-26(22)39-21-23-6-3-2-4-7-23)29(35)27-28(24-10-12-32-13-11-24)34(31(37)30(27)36)15-5-14-33-16-18-38-19-17-33/h2-4,6-13,20,28,35H,5,14-19,21H2,1H3/b29-27+
InChIKey
VVYIXKBHQQSREP-ORIPQNMZSA-N
Chemical Structure
2D Structure
2D structure of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CAS: 489415-96-5
CID: 5734410
Formula: C31H33N3O5
MW: 527.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass527.24202116
Monoisotopic Mass527.24202116
Topological Polar Surface Area92.2 Ų
Heavy Atom Count39
Formal Charge0
Complexity860
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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