[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate

C19H18F3IO3 — CID 122626749

IUPAC[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1ccc(CC)cc1C(F)(F)F
InChIInChI=1S/C19H18F3IO3/c1-3-12-8-9-17(14(10-12)19(20,21)22)25-11-13-15(23)6-5-7-16(13)26-18(24)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyBFKFABQTLAGYJU-UHFFFAOYSA-N
MW478.25 g/mol
LogP5.77
Rot. Bonds6

About [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate

[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate (PubChem CID 122626749) has the molecular formula C19H18F3IO3 and a molecular weight of 478.25 g/mol. Its IUPAC name is [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate.

Molecular Properties

Compound Name[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
PubChem CID122626749
Molecular FormulaC19H18F3IO3
Molecular Weight478.25 g/mol
Exact Mass478.03
IUPAC Name[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1ccc(CC)cc1C(F)(F)F
InChIInChI=1S/C19H18F3IO3/c1-3-12-8-9-17(14(10-12)19(20,21)22)25-11-13-15(23)6-5-7-16(13)26-18(24)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyBFKFABQTLAGYJU-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.25
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649048
2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide
CID 126588283
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646125
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
CID 122649880
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122650057
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526

Frequently Asked Questions

What is the IUPAC name of [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate?
The IUPAC name of [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate (CID 122626749) is [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate.
What is the SMILES notation for [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate?
The canonical SMILES for [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate is CCC(=O)Oc1cccc(I)c1COc1ccc(CC)cc1C(F)(F)F.
What is the InChIKey of [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate?
The InChIKey is BFKFABQTLAGYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3IO3/c1-3-12-8-9-17(14(10-12)19(20,21)22)25-11-13-15(23)6-5-7-16(13)26-18(24)4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate?
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate has a molecular weight of 478.25 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate is sourced from PubChem (CID 122626749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).