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CAS 116519-00-7 (E)-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]-Phenol molecular structure lightbox
CAS RN: 116519-00-7

(E)-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]-Phenol

  • Product code: SSC-016502
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 116519-00-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
5g ≥95% 5 In Stock Beijing Inquiry

116519-00-7 / 4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol | (E)-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]-Phenol | SCHEMBL5071085

Standard CAS: 116519-00-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116519-00-7
Multi CAS
Yes
Molecular Formula
C17H18O4
Molecular Weight
286.320000
Exact Mass
286.120509
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C2=CC=C(C=C2)O
InChI
InChI=1S/C17H18O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11,18H,1-3H3/b5-4+
InChIKey
PGNACKMMQGBVTN-SNAWJCMRSA-N
Synonyms
4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (E)-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]-Phenol SCHEMBL5071085 DTXSID80326750 NCI60_010237

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
83.13
TPSA
47.92

LogP / Solubility

WLOGP
3.59
MLOGP
3.17
XLogP3
3.8
Consensus LogP
3.52
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
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)
-1.92

Drug-likeness / Medicinal Chemistry

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

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