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284673-89-8 | Benzoic acid, 3,4,5-trimethoxy-, 4-cyanophenyl ester
CAS No: 284673-89-8 Catalog No: AG002VDR MDL No:MFCD00124390
Product Description
Catalog Number:
AG002VDR
Chemical Name:
Benzoic acid, 3,4,5-trimethoxy-, 4-cyanophenyl ester
CAS Number:
284673-89-8
Molecular Formula:
C17H15NO5
Molecular Weight:
313.3047
MDL Number:
MFCD00124390
IUPAC Name:
(4-cyanophenyl) 3,4,5-trimethoxybenzoate
InChI:
InChI=1S/C17H15NO5/c1-20-14-8-12(9-15(21-2)16(14)22-3)17(19)23-13-6-4-11(10-18)5-7-13/h4-9H,1-3H3
InChI Key:
SZHWDUQFQVWKRK-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OC)OC)C(=O)Oc1ccc(cc1)C#N
Properties
Complexity:
424
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.095g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.309g/mol
Monoisotopic Mass:
313.095g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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