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CAS 100725-29-9 methyl 3-iodo-4-phenoxybenzoate molecular structure lightbox
CAS RN: 100725-29-9

methyl 3-iodo-4-phenoxybenzoate

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Batchno.20250422 100mg Out of stock Inquiry
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  • Product code: starshine_CAS100725-29-9
  • Purity/Analytical Methods: >99.0%
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100725-29-9 / methyl 3-iodo-4-phenoxybenzoate

methyl 3-iodo-4-phenoxybenzoate | MFCD02912489 | benzoic acid, 3-iodo-4-phenoxy-, methyl ester

Standard CAS: 100725-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100725-29-9
Multi CAS
No
Molecular Formula
C14H11IO3
Molecular Weight
354.140000
Exact Mass
353.975290
SMILES
COC(=O)C1=CC(=C(C=C1)OC2=CC=CC=C2)I
InChI
InChI=1S/C14H11IO3/c1-17-14(16)10-7-8-13(12(15)9-10)18-11-5-3-2-4-6-11/h2-9H,1H3
InChIKey
GVEOVGCAYLUZEZ-UHFFFAOYSA-N
Synonyms
methyl 3-iodo-4-phenoxybenzoate MFCD02912489 benzoic acid, 3-iodo-4-phenoxy-, methyl ester methyl3-iodo-4-phenoxybenzoate methyl 3-iodo-4-phenoxy-benzoate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
77.01
TPSA
35.53

LogP / Solubility

WLOGP
3.87
MLOGP
3.42
XLogP3
4
Consensus LogP
3.76
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13

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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