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ONO4057

CAT: 0127-BUP21610-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21610-02Size:5 mg
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CAS Number
134578-96-4
Synonyms
ONO-LB457
MDL Number
MFCD00913369
Purity
=98%
Smiles
C(CC(O)=O)C1=C(OCCCCC(O)=O)C=CC=C1OCCCC/C=C/C2=CC=C(OC)C=C2

Chemical Information

Ono-4057
CAS Number134578-96-4
PubChem CID6438358
IUPAC Name5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid
Molecular FormulaC27H34O7
Molecular Weight470.6
XLogP5.1
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Heavy Atom Count34
Formal Charge0
Complexity598
SMILES
COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C(=CC=C2)OCCCCC(=O)O)CCC(=O)O
InChI
InChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
InChIKey
JOPSSWGWLCLPPF-RUDMXATFSA-N
Chemical Structure
2D Structure
2D structure of Ono-4057
CAS: 134578-96-4
CID: 6438358
Formula: C27H34O7
MW: 470.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.6
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Exact Mass470.23045342
Monoisotopic Mass470.23045342
Topological Polar Surface Area102 Ų
Heavy Atom Count34
Formal Charge0
Complexity598
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
JFA57896ONO4057

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