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CAS 169394-83-6 1-[(E)-2-nitroethenyl]-4-phenylmethoxybenzene molecular structure lightbox
CAS RN: 169394-83-6

1-[(E)-2-nitroethenyl]-4-phenylmethoxybenzene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250712 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS169394-83-6
  • Purity/Analytical Methods: >99.0%
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169394-83-6 / 1-[(E)-2-nitroethenyl]-4-phenylmethoxybenzene

Standard CAS: 169394-83-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169394-83-6
Multi CAS
No
Molecular Formula
C15H13NO3
Molecular Weight
255.270000
Exact Mass
255.089543
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C15H13NO3/c17-16(18)11-10-13-6-8-15(9-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2/b11-10+
InChIKey
MSDHJAWQEZOXGV-ZHACJKMWSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
73.24
TPSA
52.37

LogP / Solubility

WLOGP
3.51
MLOGP
3.1
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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