Q105029705

[object Object]
Name2-(2-hydroxy-4-methylphenyl)propyl 3-phenylprop-2-enoate
WikidataQ105029705
Mol. formulaC19H20O3
CAS registry number-
Mol. weight296.361

Representations

Temporary LOTUS idLTS0042474
Name2-(2-hydroxy-4-methylphenyl)propyl 3-phenylprop-2-enoate
Canonical SMILESCc1ccc(C(C)COC(=O)C=Cc2ccccc2)c(O)c1
2D SMILESCc1ccc(C(C)COC(=O)C=Cc2ccccc2)c(O)c1
IUPAC name2-(2-hydroxy-4-methylphenyl)propyl 3-phenylprop-2-enoate
InChIInChI=1S/C19H20O3/c1-14-8-10-17(18(20)12-14)15(2)13-22-19(21)11-9-16-6-4-3-5-7-16/h3-12,15,20H,13H2,1-2H3
InChIKeyHKJXKYNIUODVLN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)CCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ageratina  Ageratina anisochroma Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)Cinnamic acids and derivatives

Molecular Properties

Total atom number42
Heavy atom number22
Bond count23
Number of carbons19
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp4.6
Alogp221.12
Apol 49.1819
Bpol 24.7381
EccentricConnectivityIndexDescriptor 497
FmfDescriptor 0.8182
Fsp3 0.2105
FragmentComplexityDescriptor 1387.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1270
Xlogp 4.422
ZagrebIndex 106
TopoPSA 46.53