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CAS 2764851-04-7 N-[[4-(2,2-dicyano-1-methoxy-vinyl)phenyl]methyl]-5-fluoro-2-methoxy-benzamide molecular structure lightbox
CAS RN: 2764851-04-7

N-[[4-(2,2-dicyano-1-methoxy-vinyl)phenyl]methyl]-5-fluoro-2-methoxy-benzamide

  • Product code: SSC-127716
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2764851-04-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2764851-04-7 / N-[[4-(2,2-dicyano-1-methoxyethenyl)phenyl]methyl]-5-fluoro-2-methoxybenzamide

Standard CAS: 2764851-04-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2764851-04-7
Multi CAS
No
Molecular Formula
C20H16FN3O3
Molecular Weight
365.400000
Exact Mass
365.117570
SMILES
COC1=C(C=C(C=C1)F)C(=O)NCC2=CC=C(C=C2)C(=C(C#N)C#N)OC
InChI
InChI=1S/C20H16FN3O3/c1-26-18-8-7-16(21)9-17(18)20(25)24-12-13-3-5-14(6-4-13)19(27-2)15(10-22)11-23/h3-9H,12H2,1-2H3,(H,24,25)
InChIKey
AAXZFPXUWCCTBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.72
TPSA
95.14

LogP / Solubility

WLOGP
3.17
MLOGP
2.81
XLogP3
2.6
Consensus LogP
2.86
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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
Yes
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

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

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