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GSK726701A 25mg

CAT: 0628-A20101-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20101-25Size:25 mg
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CAS Number
945721-87-9

Chemical Information

(4-(4,9-bis(ethyloxy)-1-oxo-1,3-dihydro-2H-benzo(f)isoindol-2-yl)-2-fluorophenyl)acetic acid
CAS Number945721-87-9
PubChem CID16678098
IUPAC Name2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid
Molecular FormulaC24H22FNO5
Molecular Weight423.4
XLogP4
Topological Polar Surface Area76.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity660
SMILES
CCOC1=C2CN(C(=O)C2=C(C3=CC=CC=C31)OCC)C4=CC(=C(C=C4)CC(=O)O)F
InChI
InChI=1S/C24H22FNO5/c1-3-30-22-16-7-5-6-8-17(16)23(31-4-2)21-18(22)13-26(24(21)29)15-10-9-14(11-20(27)28)19(25)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,27,28)
InChIKey
YJEFCZJZEASKIO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-(4,9-bis(ethyloxy)-1-oxo-1,3-dihydro-2H-benzo(f)isoindol-2-yl)-2-fluorophenyl)acetic acid
CAS: 945721-87-9
CID: 16678098
Formula: C24H22FNO5
MW: 423.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.4
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass423.14820096
Monoisotopic Mass423.14820096
Topological Polar Surface Area76.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity660
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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