6-benzyloxy-2-((8-ethoxy-4-methyl)ethylnona-3E,7Z-dienoate)-2-methyl-dihydrobenzopyran

ID: ALA4870584

PubChem CID: 146730153

Max Phase: Preclinical

Molecular Formula: C31H40O5

Molecular Weight: 492.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C(=C/CC/C(C)=C/CCC1(C)CCc2cc(OCc3ccccc3)ccc2O1)OCC

Standard InChI:  InChI=1S/C31H40O5/c1-5-33-29(30(32)34-6-2)16-10-12-24(3)13-11-20-31(4)21-19-26-22-27(17-18-28(26)36-31)35-23-25-14-8-7-9-15-25/h7-9,13-18,22H,5-6,10-12,19-21,23H2,1-4H3/b24-13+,29-16-

Standard InChI Key:  RHGWCSYMDMQCNT-WWCVEJJESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870584

   ---

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: 492.66

Molecular Weight (Monoisotopic): 492.2876

AlogP: 7.34

#Rotatable Bonds: 13

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.44

CX LogD: 7.44

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.13

Np Likeness Score: 1.01

References

1. García A, Vila L, Marín P, Bernabeu Á, Villarroel-Vicente C, Hennuyer N, Staels B, Franck X, Figadère B, Cabedo N, Cortes D..  (2021)  Synthesis of 2-Prenylated Alkoxylated Benzopyrans by Horner-Wadsworth-Emmons Olefination with PPARα/γ Agonist Activity.,  12  (11.0): [PMID:34795868] [10.1021/acsmedchemlett.1c00400]

Source

Source(1):

• Scientific Literature