2,8-Bis(2-furyl)-4H,6H-pyrano[3,2-g]chromene-4,6-dione

ID: ALA2281461

PubChem CID: 14343736

Max Phase: Preclinical

Molecular Formula: C20H10O6

Molecular Weight: 346.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccco2)oc2cc3oc(-c4ccco4)cc(=O)c3cc12

Standard InChI:  InChI=1S/C20H10O6/c21-13-8-19(15-3-1-5-23-15)25-17-10-18-12(7-11(13)17)14(22)9-20(26-18)16-4-2-6-24-16/h1-10H

Standard InChI Key:  LYQSLTQPACQRBS-UHFFFAOYSA-N

Molfile:  

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   13.2417  -22.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6615  -19.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8625  -20.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8274  -21.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0720  -21.3453    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:

   

   ALA2281461

   2,8-Bis(2-furyl)-4h,6h-pyrano[3,2-g]chromene-4,6-dione

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: 346.29

Molecular Weight (Monoisotopic): 346.0477

AlogP: 4.42

#Rotatable Bonds: 2

Polar Surface Area: 86.70

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -0.19

References

1. Husain A, Ahmad A, Mkhalid IAI, Mishra R, Rashid M.  (2013)  Synthesis and antimicrobial activity of bischalcone derivatives,  22  (4): [10.1007/s00044-012-0137-4]

Source

Source(1):

• Scientific Literature