chempirical

4-(5-(4-(Pentyloxy)phenyl)-3-isoxazolyl)benzoic acid

C21H21NO4CAS 179162-55-1351.40 g/mol

Open in Covalent MOL file
ONOOOH
Carboxylic acidEther

Properties

Molecular formula
C21H21NO4
Molar mass
351.40 g/mol
Exact mass
351.1471 Da
logP
5.28Crippen estimate
Polar surface area
72.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
8

Identifiers

CAS number
179162-55-1
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)O
InChIKey
PDTXSIGPZDVVIX-UHFFFAOYSA-N
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)

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Names and synonyms

1 names
  • 4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid

Work with 4-(5-(4-(Pentyloxy)phenyl)-3-isoxazolyl)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(Pentyloxy)benzoic acid15872-41-068 % similar 4-(Heptyloxy)benzoic acid15872-42-167 % similar 4-(Nonyloxy)benzoic acid15872-43-267 % similar 4-(Undecyloxy)benzoic acid15872-44-367 % similar 4-(Dodecyloxy)benzoic acid2312-15-467 % similar Octyloxybenzoic acid2493-84-767 % similar 4-(Decyloxy)benzoic acid5519-23-367 % similar 4-Butoxybenzoic acid1498-96-063 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

D-Fmoc-pipecolic acid101555-63-9 1-[(9H-Fluoren-9-ylmethoxy)carbonyl]piperidine-2-carboxylic acid105751-19-7 Fmoc-cycloleucine117322-30-2 (4S)-1-Fmoc-4-methyl-L-proline1228577-03-4 Fmoc-isonipecotic acid148928-15-8 1-(((9H-Fluoren-9-yl)methoxy)carbonyl)piperidine-3-carboxylic acid158922-07-7 (2R)-3-Cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid170642-29-2 Fmoc-L-beta-homoproline193693-60-6

Elsewhere

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