| CAS Number | 1001288-58-9 |
| Catalog Number | AG000112 |
| Chemical Name | Benzoic acid, 2-[[(2E)-3-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]-1-oxo-2-propen-1-yl]amino]- |
| IUPAC Name | 2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzoic acid |
| InChI | InChI=1S/C20H17NO5/c1-3-12-26-17-10-8-14(13-18(17)25-2)9-11-19(22)21-16-7-5-4-6-15(16)20(23)24/h1,4-11,13H,12H2,2H3,(H,21,22)(H,23,24)/b11-9+ |
| InChI Key | UIWZIDIJCUEOMT-PKNBQFBNSA-N |
| MDL Number | MFCD28502026 |
| Molecular Formula | C20H17NO5 |
| Molecular Weight | 351.3527 |
| SMILES | COC=1C=C(C=CC1OCC#C)/C=C/C(=O)NC1=C(C(=O)O)C=CC=C1 |
| Synonyms | FT011,
FT011,
1001288-58-9,
FT-11,
Benzoic acid, 2-[[(2E)-3-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-;Benzoic acid, 2-[[(2E)-3-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-,
SCHEMBL1590608,
SCHEMBL1590611,
CHEMBL1075834,
UIWZIDIJCUEOMT-PKNBQFBNSA-N,
ZINC49050436,
AKOS032945056,
CS-5842,
SB16798,
HY-100495,
(E)-2-[[3-(3-methoxy-4-(prop-2-ynyloxy)phenyl)-1-oxo-2-propenyl]amino]benzoic acid,
(E)-2-[[3-(3-methoxy-4-propargyloxyphenyl)-1-oxo-2-propenyl]amino]benzoic acid,
Benzoic acid, 2-[[(2E)-3-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]-1-oxo-2-propen-1-yl]amino]-,
FT-011,
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| Complexity | 564 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 351.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 351.358g/mol |
| Monoisotopic Mass | 351.111g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 84.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number