1-(3-allyl-4-(3-methylbut-2-enyloxy)phenyl)ethanone

ID: ALA4778942

Chembl Id: CHEMBL4778942

PubChem CID: 162661937

Max Phase: Preclinical

Molecular Formula: C16H20O2

Molecular Weight: 244.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1cc(C(C)=O)ccc1OCC=C(C)C

Standard InChI:  InChI=1S/C16H20O2/c1-5-6-15-11-14(13(4)17)7-8-16(15)18-10-9-12(2)3/h5,7-9,11H,1,6,10H2,2-4H3

Standard InChI Key:  KOLRKUQANUTCKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778942

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 244.33

Molecular Weight (Monoisotopic): 244.1463

AlogP: 3.96

#Rotatable Bonds: 6

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.56

Np Likeness Score: 0.59

References

1. Ngameni B,Cedric K,Mbaveng AT,Erdoğan M,Simo I,Kuete V,Daştan A.  (2021)  Design, synthesis, characterization, and anticancer activity of a novel series of O-substituted chalcone derivatives.,  35  [PMID:33508467] [10.1016/j.bmcl.2021.127827]

Source

Source(1):

• Scientific Literature