4-(4-ethyl-3,5-dimethylphenoxy)-3-mesityl-1-oxaspiro[4.4]non-3-en-2-one

ID: ALA2287719

PubChem CID: 76331068

Max Phase: Preclinical

Molecular Formula: C27H32O3

Molecular Weight: 404.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1c(C)cc(OC2=C(c3c(C)cc(C)cc3C)C(=O)OC23CCCC3)cc1C

Standard InChI:  InChI=1S/C27H32O3/c1-7-22-17(3)14-21(15-18(22)4)29-25-24(23-19(5)12-16(2)13-20(23)6)26(28)30-27(25)10-8-9-11-27/h12-15H,7-11H2,1-6H3

Standard InChI Key:  FMLVLAAVMGPFPF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   18.8367   -2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9300   -5.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8344   -3.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1994   -4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2287719

   4-(4-Ethyl-3,5-dimethylphenoxy)-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.55

Molecular Weight (Monoisotopic): 404.2351

AlogP: 6.45

#Rotatable Bonds: 4

Polar Surface Area: 35.53

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.14

CX LogD: 8.14

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: 0.21

References

1. Zhao JH, Wang ZC, Ji MH, Cheng JL, Zhu GN, Yu CM..  (2012)  Synthesis and bioactivity evaluation of novel spiromesifen derivatives.,  68  (1): [PMID:21997953] [10.1002/ps.2248]

Source

Source(1):

• Scientific Literature