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OGT 2115

CAT: 0127-BUP05417-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05417-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
853929-59-6
Purity
=95%
Smiles
OC(=O)Cc1ccc2oc(nc2c1)-c1ccc(NC(=O)\C=C\c2ccc(Br)cc2)c(F)c1

Chemical Information

(E)-2-(2-(4-(3-(4-bromophenyl)acrylamido)-3-fluorophenyl)benzo[d]oxazol-5-yl)acetic acid
CAS Number853929-59-6
PubChem CID44402523
IUPAC Name2-[2-[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
Molecular FormulaC24H16BrFN2O4
Molecular Weight495.3
XLogP4.9
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity699
SMILES
C1=CC(=CC=C1/C=C/C(=O)NC2=C(C=C(C=C2)C3=NC4=C(O3)C=CC(=C4)CC(=O)O)F)Br
InChI
InChI=1S/C24H16BrFN2O4/c25-17-6-1-14(2-7-17)4-10-22(29)27-19-8-5-16(13-18(19)26)24-28-20-11-15(12-23(30)31)3-9-21(20)32-24/h1-11,13H,12H2,(H,27,29)(H,30,31)/b10-4+
InChIKey
LKBXWNYXDMSFQU-ONNFQVAWSA-N
Chemical Structure
2D Structure
2D structure of (E)-2-(2-(4-(3-(4-bromophenyl)acrylamido)-3-fluorophenyl)benzo[d]oxazol-5-yl)acetic acid
CAS: 853929-59-6
CID: 44402523
Formula: C24H16BrFN2O4
MW: 495.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.3
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass494.02775
Monoisotopic Mass494.02775
Topological Polar Surface Area92.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity699
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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