2-[4-[[3-(4-Bromophenyl)-1-oxo-2-allyl]amino]-3-fluorophenyl]-5-benzoxazoleacetic acid
Basic information
- CAS
853929-59-6- Standard SMILES
O=CC(=Cc1ccc(Br)cc1)Nc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1F- InChIKey
QVDCMXKFJVPWGW-UHFFFAOYSA-N- Molecular formula
- C24H16BrFN2O4
- Average molar mass
- 495.3 g/mol
- Monoisotopic mass
- 494.02775
Names & identifiers
- Preferred name
- 2-[4-[[3-(4-Bromophenyl)-1-oxo-2-allyl]amino]-3-fluorophenyl]-5-benzoxazoleacetic acid
- IUPAC
- 2-[2-[4-[[1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]amino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
- English name
- 2-[4-[[3-(4-Bromophenyl)-1-oxo-2-propenyl]amino]-3-fluorophenyl]-5-benzoxazoleaceticacid
- Molecular formula
- C24H16BrFN2O4
- Molecular weight
- 495.3
Names & synonyms
2-[4-[[3-(4-BROMOPHENYL)-1-OXO-2-ALLYL]AMINO]-3-FLUOROPHENYL]-5-BENZOXAZOLEACETIC ACIDDTXSID60722695FB145584[2-(4-{[1-(4-Bromophenyl)-3-oxoprop-1-en-2-yl]amino}-3-fluorophenyl)-1,3-benzoxazol-5-yl]acetic acidOGT 2115OGT 2115, 10 mM in DMSO(E)-2-(2-(4-(3-(4-Bromophenyl)acrylamido)-3-fluorophenyl)benzo[d]oxazol-5-yl)acetic acid2-[4-[[3-(4-Bromophenyl)-1-oxo-2-propenyl]amino]-3-fluorophenyl]-5-benzoxazoleaceticacid2-2-4-1-(4-Bromophenyl)-3-oxoprop-1-en-2-ylamino-3-fluorophenyl-1,3-benzoxazol-5-ylaceticacid5-Benzoxazoleacetic acid, 2-[4-[[3-(4-bromophenyl)-1-oxo-2-propen-1-yl]amino]-3-fluorophenyl]-2-(2-(4-(3-(4-Bromophenyl)acrylamido)-3-fluorophenyl)benzo[d]oxazol-5-yl)acetic acid , OGT 2115
Database identifiers
- CAS
853929-59-6- PubChem CID
- 57354597
- DTXSID
DTXSID60722695
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 699
Physicochemical properties
- Boiling point
- 685.9 · 685.9±55.0 °C(Predicted)
- Density
- 1.574 · 1.574±0.06 g/cm3(Predicted)
- storage temp.
- Store at RT
- solubility
- 10 mM · Soluble to 10 mM in DMSO
- form
- Powder
- pka
- 3.85 · 3.85±0.30(Predicted)
- color
- White to yellow
- 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)
- InChIKey
- LKBXWNYXDMSFQU-UHFFFAOYSA-N
- SMILES
- O1C2=CC=C(CC(O)=O)C=C2N=C1C1=CC=C(NC(=O)C=CC2=CC=C(Br)C=C2)C(F)=C1
- NACRES
- 28 · NA.28
Chemistry & industry
Applications
UsesOGT 2115 is an antiangiogenic heparanase inhibiting compound.
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