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179162-55-1 | Benzoic acid, 4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]-
CAS No: 179162-55-1 Catalog No: AG0026UA MDL No:MFCD20267356
Product Description
Catalog Number:
AG0026UA
Chemical Name:
Benzoic acid, 4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]-
CAS Number:
179162-55-1
Molecular Formula:
C21H21NO4
Molecular Weight:
351.3957
MDL Number:
MFCD20267356
IUPAC Name:
4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
InChI:
InChI=1S/C21H21NO4/c1-2-3-4-13-25-18-11-9-16(10-12-18)20-14-19(22-26-20)15-5-7-17(8-6-15)21(23)24/h5-12,14H,2-4,13H2,1H3,(H,23,24)
InChI Key:
PDTXSIGPZDVVIX-UHFFFAOYSA-N
SMILES:
CCCCCOc1ccc(cc1)c1onc(c1)c1ccc(cc1)C(=O)O
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.147g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
351.402g/mol
Monoisotopic Mass:
351.147g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
72.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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