2-(4-(heptyloxy)phenyl)acetate

ID: ALA1161945

Chembl Id: CHEMBL1161945

Cas Number: 29148-13-8

PubChem CID: 12387350

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-(4-(Heptyloxy)Phenyl)Acetate | 2-(4-(heptyloxy)phenyl)acetate|[4-(HEPTYLOXY)PHENYL]ACETIC ACID|29148-13-8|CHEMBL1161945|DTXSID20495818

Canonical SMILES:  CCCCCCCOc1ccc(CC(=O)O)cc1

Standard InChI:  InChI=1S/C15H22O3/c1-2-3-4-5-6-11-18-14-9-7-13(8-10-14)12-15(16)17/h7-10H,2-6,11-12H2,1H3,(H,16,17)

Standard InChI Key:  YQEHHHRXVUMHDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1161945

   [4-(Heptyloxy)phenyl]acetic acid

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: 250.34

Molecular Weight (Monoisotopic): 250.1569

AlogP: 3.66

#Rotatable Bonds: 9

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.07

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -0.16

References

1. Shin H, Gennadios HA, Whittington DA, Christianson DW..  (2007)  Amphipathic benzoic acid derivatives: synthesis and binding in the hydrophobic tunnel of the zinc deacetylase LpxC.,  15  (7): [PMID:17296300] [10.1016/j.bmc.2007.01.044]

Source

Source(1):

• Scientific Literature