2-methyl butylpropyl phthalate

ID: ALA5201241

PubChem CID: 168290420

Max Phase: Preclinical

Molecular Formula: C15H20O4

Molecular Weight: 264.32

Names and Identifiers

Canonical SMILES:  CCCOC(=O)c1ccccc1C(=O)OC(C)CC

Standard InChI:  InChI=1S/C15H20O4/c1-4-10-18-14(16)12-8-6-7-9-13(12)15(17)19-11(3)5-2/h6-9,11H,4-5,10H2,1-3H3

Standard InChI Key:  HKGSVJNOFJVAJV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.4998    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
  7 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5201241

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 264.32

Molecular Weight (Monoisotopic): 264.1362

AlogP: 3.21

#Rotatable Bonds: 6

Polar Surface Area: 52.60

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -0.40

References

1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X..  (2022)  Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis.,  230  [PMID:35063731] [10.1016/j.ejmech.2022.114117]

Source

Source(1):

• Scientific Literature