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CAS 19956-53-7 2-[(1Z,2E)-1-Hydroxy-3-phenyl-2-propenylidene]-4-methoxy-4-cyclopentene-1,3-dione molecular structure lightbox
CAS RN: 19956-53-7

2-[(1Z,2E)-1-Hydroxy-3-phenyl-2-propenylidene]-4-methoxy-4-cyclopentene-1,3-dione

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250506 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS19956-53-7
  • Purity/Analytical Methods: >99.0%
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19956-53-7 / 3-hydroxy-4-methoxy-2-[(E)-3-phenylprop-2-enoyl]cyclopenta-2,4-dien-1-one

Standard CAS: 19956-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19956-53-7
Multi CAS
No
Molecular Formula
C15H12O4
Molecular Weight
256.250000
Exact Mass
256.073559
SMILES
COC1=CC(=O)C(=C1O)C(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C15H12O4/c1-19-13-9-12(17)14(15(13)18)11(16)8-7-10-5-3-2-4-6-10/h2-9,18H,1H3/b8-7+
InChIKey
ANPTXNYQLGJVRE-BQYQJAHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.24
TPSA
63.6

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
2.4
Consensus LogP
2.18
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

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

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