Q104976866

[object Object]
Name3-(4-hydroxy-3-methoxyphenyl)propyl 3-phenylprop-2-enoate
WikidataQ104976866
Mol. formulaC19H20O4
CAS registry number-
Mol. weight312.3604

Representations

Temporary LOTUS idLTS0088397
Name3-(4-hydroxy-3-methoxyphenyl)propyl 3-phenylprop-2-enoate
Canonical SMILESCOc1cc(CCCOC(=O)C=Cc2ccccc2)ccc1O
2D SMILESCOc1cc(CCCOC(=O)C=Cc2ccccc2)ccc1O
IUPAC name3-(4-hydroxy-3-methoxyphenyl)propyl 3-phenylprop-2-enoate
InChIInChI=1S/C19H20O4/c1-22-18-14-16(9-11-17(18)20)8-5-13-23-19(21)12-10-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,20H,5,8,13H2,1H3
InChIKeyDDUUXAFUHDOCTG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)CCCc2ccccc2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ozothamnus  Ozothamnus stirlingii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number43
Heavy atom number23
Bond count24
Number of carbons19
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp4.23
Alogp217.9
Apol 49.9839
Bpol 26.6541
EccentricConnectivityIndexDescriptor 569
FmfDescriptor 0.8261
Fsp3 0.2105
FragmentComplexityDescriptor 1430.04
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber1552
Xlogp 3.697
ZagrebIndex 108
TopoPSA 55.76