![CAS 171746-21-7 4-{[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/171746-21-7.gif)
CAS RN: 171746-21-7
4-{[5,5-dimethyl-8-(4-methylphenyl)-5,6-dihydronaphthalen-2-yl]ethynyl}benzoic acid
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
- Product code: starshine_CAS171746-21-7
- Purity/Analytical Methods: >99.0%
171746-21-7 / 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid
Basic Information
CAS
171746-21-7
Multi CAS
No
Molecular Formula
C28H24O2
Molecular Weight
392.500000
Exact Mass
392.177630
SMILES
CC1=CC=C(C=C1)C2=CCC(C3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C
InChI
InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)
InChIKey
NCEQLLNVRRTCKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
121.72
TPSA
37.3
LogP / Solubility
WLOGP
6.21
MLOGP
5.48
XLogP3
7
Consensus LogP
6.23
Log S (ESOL)
-6.5
Class (ESOL)
Insoluble
Log S (Ali)
-7.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
![CAS 171752-68-4 (1R,3R)-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-1-(3,4-METHYLENEDIOXYPH ENYL), METHYL ESTER, HYDROCHLORIDE molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
(1R,3R)-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-1-(3,4-METHYLENEDIOXYPH ENYL), METHYL ESTER, HYDROCHLORIDE
- CAS RN: 171752-68-4
- Product Code: SSC-075597
-
-
-
(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
- CAS RN: 171754-03-3
- Product Code: starshine_CAS171754-03-3
- Purity/Analytical method: >99.0%
-
(S)-2-AMINO-3,3-DIMETHYL-N-2-PYRIDYLBUTYRAMIDE
- CAS RN: 171764-07-1
- Product Code: SSC-075600
-
![CAS 171752-68-4 (1R,3R)-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-1-(3,4-METHYLENEDIOXYPH ENYL), METHYL ESTER, HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/171752-68-4.gif)
![CAS 171754-03-3 (1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/171754-03-3.gif)
