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24870-12-0 | 2-Butenoic acid, 4-[(4-acetylphenyl)amino]-4-oxo-, (2Z)-
CAS No: 24870-12-0 Catalog No: AG002PPD MDL No:MFCD00157791
Product Description
Catalog Number:
AG002PPD
Chemical Name:
2-Butenoic acid, 4-[(4-acetylphenyl)amino]-4-oxo-, (2Z)-
CAS Number:
24870-12-0
Molecular Formula:
C12H11NO4
Molecular Weight:
233.2200
MDL Number:
MFCD00157791
IUPAC Name:
(E)-4-(4-acetylanilino)-4-oxobut-2-enoic acid
InChI:
InChI=1S/C12H11NO4/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(16)17/h2-7H,1H3,(H,13,15)(H,16,17)/b7-6+
InChI Key:
CWSPWHGWDJSNIB-VOTSOKGWSA-N
SMILES:
OC(=O)/C=C\C(=O)Nc1ccc(cc1)C(=O)C
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
233.069g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
233.223g/mol
Monoisotopic Mass:
233.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Derivatives of aryl amines containing the cytotoxic 1,4-dioxo-2-butenyl pharmacophore. | Bioorganic & medicinal chemistry letters 20100301 |
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