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CAS 1256341-22-6 2-[[[2-(Tetradecyl)phenyl]amino]carbonyl]benzoic acid molecular structure lightbox
CAS RN: 1256341-22-6

2-[[[2-(Tetradecyl)phenyl]amino]carbonyl]benzoic acid

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260627 10mg In stock Inquiry
Batchno.20251106 25mg In stock Inquiry
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Batchno.20250406 5mg In stock Inquiry
  • Product code: starshine_CAS1256341-22-6
  • Purity/Analytical Methods: >99.0%
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1256341-22-6 / 2-[(2-tetradecoxyphenyl)carbamoyl]benzoic acid

Standard CAS: 1256341-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256341-22-6
Multi CAS
No
Molecular Formula
C28H39NO4
Molecular Weight
453.600000
Exact Mass
453.287909
SMILES
CCCCCCCCCCCCCCOC1=CC=CC=C1NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C28H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-22-33-26-21-16-15-20-25(26)29-27(30)23-18-13-14-19-24(23)28(31)32/h13-16,18-21H,2-12,17,22H2,1H3,(H,29,30)(H,31,32)
InChIKey
WOEDXTWDPRNPMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
17
H-bond acceptors
3
H-bond donors
2
Molar refractivity
134.37
TPSA
75.63

LogP / Solubility

WLOGP
7.72
MLOGP
6.82
XLogP3
8.9
Consensus LogP
7.81
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-8.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.05
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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