Q72443356

[object Object]
Name2-(2-phenylethyl)benzoic acid
WikidataQ72443356
Mol. formulaC15H14O2
CAS registry number-
Mol. weight226.271

Representations

Temporary LOTUS idLTS0019316
Name2-(2-phenylethyl)benzoic acid
Canonical SMILESO=C(O)c1ccccc1CCc1ccccc1
2D SMILESO=C(O)c1ccccc1CCc1ccccc1
IUPAC name2-(2-phenylethyl)benzoic acid
InChIInChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
InChIKeyIOHPVZBSOKLVMN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)CCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Malvaceae  Tilia  Tilia tomentosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsStilbenoidsMonomeric stilbenes

Molecular Properties

Total atom number31
Heavy atom number17
Bond count18
Number of carbons15
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.35
Alogp3.87
Alogp214.94
Apol 37.3391
Bpol 16.2629
EccentricConnectivityIndexDescriptor 261
FmfDescriptor 0.8235
Fsp3 0.1333
FragmentComplexityDescriptor 752.02
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber558
Xlogp 3.983
ZagrebIndex 82
TopoPSA 37.3