Q105029723

[object Object]
Name4-methoxy-5-(3-phenylprop-2-en-1-ylidene)-7ah-1-benzofuran
WikidataQ105029723
Mol. formulaC18H16O2
CAS registry number-
Mol. weight264.3191

Representations

Temporary LOTUS idLTS0108682
Name4-methoxy-5-(3-phenylprop-2-en-1-ylidene)-7ah-1-benzofuran
Canonical SMILESCOC1=C2C=COC2C=CC1=CC=Cc1ccccc1
2D SMILESCOC1=C2C=COC2C=CC1=CC=Cc1ccccc1
IUPAC name4-methoxy-5-(3-phenylprop-2-en-1-ylidene)-5,7a-dihydro-1-benzofuran
InChIInChI=1S/C18H16O2/c1-19-18-15(10-11-17-16(18)12-13-20-17)9-5-8-14-6-3-2-4-7-14/h2-13,17H,1H3
InChIKeyHKKZOACEVJJVAR-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=CC2=CC(=CC=Cc3ccccc3)C=CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Tephrosia  Tephrosia purpurea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsChalcones

Molecular Properties

Total atom number36
Heavy atom number20
Bond count22
Number of carbons18
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.07
Alogp2.4
Alogp25.75
Apol 43.9527
Bpol 21.3233
EccentricConnectivityIndexDescriptor 388
FmfDescriptor 0.9
Fsp3 0.1111
FragmentComplexityDescriptor 1064.02
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber889
Xlogp 3.715
ZagrebIndex 102
TopoPSA 18.46