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CAS 1110767-89-9 (E)-3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoic acid molecular structure lightbox
CAS RN: 1110767-89-9

(E)-3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoic acid

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Batchno.20250309 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
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Batchno.20250216 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1110767-89-9
  • Purity/Analytical Methods: >99.0%
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1110767-89-9 / 3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoic acid

(E)-3,5-Dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-en-1-yl)benzoic acid | MFCD29918463 | 3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoic acid

Standard CAS: 1110767-89-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1110767-89-9
Multi CAS
Yes
Molecular Formula
C13H12Cl2O4
Molecular Weight
303.130000
Exact Mass
302.011264
SMILES
CCOC(=O)/C(=C/C1=C(C=C(C=C1Cl)C(=O)O)Cl)/C
InChI
InChI=1S/C13H12Cl2O4/c1-3-19-13(18)7(2)4-9-10(14)5-8(12(16)17)6-11(9)15/h4-6H,3H2,1-2H3,(H,16,17)/b7-4+
InChIKey
YHVIKIKTANFPCN-QPJJXVBHSA-N
Synonyms
(E)-3,5-Dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-en-1-yl)benzoic acid MFCD29918463 3,5-dichloro-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]benzoic acid 3,5-Dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-en-1-yl)benzoic acid (E)-3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.71
TPSA
63.6

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.7
Consensus LogP
3.53
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

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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