5,7-diisopropoxy-2-phenyl-4H-chromen-4-one

ID: ALA2235237

PubChem CID: 76333349

Max Phase: Preclinical

Molecular Formula: C21H22O4

Molecular Weight: 338.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(OC(C)C)c2c(=O)cc(-c3ccccc3)oc2c1

Standard InChI:  InChI=1S/C21H22O4/c1-13(2)23-16-10-19(24-14(3)4)21-17(22)12-18(25-20(21)11-16)15-8-6-5-7-9-15/h5-14H,1-4H3

Standard InChI Key:  YZBUGXXNJUPERV-UHFFFAOYSA-N

Molfile:  

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   20.2332  -24.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6469  -24.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0740  -23.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3594  -22.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9371  -22.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5252  -24.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8185  -23.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1098  -24.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 16 17  2  0
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  8 12  1  0
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  2 22  1  0
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 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2235237

   2-Phenyl-5,7-di(propan-2-yloxy)chromen-4-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: 338.40

Molecular Weight (Monoisotopic): 338.1518

AlogP: 5.03

#Rotatable Bonds: 5

Polar Surface Area: 48.67

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: 0.25

References

1. Phosrithong N, Samee W, Ungwitayatorn J.  (2012)  3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors,  21  (5): [10.1007/s00044-011-9570-z]

Source

Source(1):

• Scientific Literature