Q105238250

[object Object]
Name1-hydroxy-3,5-bis(4-hydroxyphenyl)pent-4-en-2-one
WikidataQ105238250
Mol. formulaC17H16O4
CAS registry number-
Mol. weight284.3072

Representations

Temporary LOTUS idLTS0100034
Name1-hydroxy-3,5-bis(4-hydroxyphenyl)pent-4-en-2-one
Canonical SMILESO=C(CO)C(C=Cc1ccc(O)cc1)c1ccc(O)cc1
2D SMILESO=C(CO)C(C=Cc1ccc(O)cc1)c1ccc(O)cc1
IUPAC name1-hydroxy-3,5-bis(4-hydroxyphenyl)pent-4-en-2-one
InChIInChI=1S/C17H16O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16,18-20H,11H2
InChIKeyRJZJWQWXSFCNEG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)C=CCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cupressaceae  Libocedrus  Libocedrus yateensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)||

Molecular Properties

Total atom number37
Heavy atom number21
Bond count22
Number of carbons17
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.02
Alogp2.42
Alogp25.88
Apol 43.7967
Bpol 18.4493
EccentricConnectivityIndexDescriptor 398
FmfDescriptor 0.7143
Fsp3 0.1176
FragmentComplexityDescriptor 1024.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1002
Xlogp 2.345
ZagrebIndex 102
TopoPSA 77.76