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CAS 174603-69-1 4-(4-benzoylanilino)-4-oxo-2-butenoic acid molecular structure lightbox
CAS RN: 174603-69-1

4-(4-benzoylanilino)-4-oxo-2-butenoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250715 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS174603-69-1
  • Purity/Analytical Methods: >99.0%
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174603-69-1 / (Z)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid

Standard CAS: 174603-69-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174603-69-1
Multi CAS
No
Molecular Formula
C17H13NO4
Molecular Weight
295.290000
Exact Mass
295.084458
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)NC(=O)/C=C\C(=O)O
InChI
InChI=1S/C17H13NO4/c19-15(10-11-16(20)21)18-14-8-6-13(7-9-14)17(22)12-4-2-1-3-5-12/h1-11H,(H,18,19)(H,20,21)/b11-10-
InChIKey
NOXAGFBCQHLMOT-KHPPLWFESA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.72
TPSA
83.47

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.3
Consensus LogP
2.34
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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