[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate

C20H21F2IO3 — CID 122649880

IUPAC[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1cc(C)c(CC)cc1C(F)F
InChIInChI=1S/C20H21F2IO3/c1-4-13-10-14(20(21)22)18(9-12(13)3)25-11-15-16(23)7-6-8-17(15)26-19(24)5-2/h6-10,20H,4-5,11H2,1-3H3
InChIKeyLZQWXWVQUBKSQQ-UHFFFAOYSA-N
MW474.29 g/mol
LogP5.99
Rot. Bonds7

About [2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate

[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate (PubChem CID 122649880) has the molecular formula C20H21F2IO3 and a molecular weight of 474.29 g/mol. Its IUPAC name is [2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
PubChem CID122649880
Molecular FormulaC20H21F2IO3
Molecular Weight474.29 g/mol
Exact Mass474.05
IUPAC Name[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1cc(C)c(CC)cc1C(F)F
InChIInChI=1S/C20H21F2IO3/c1-4-13-10-14(20(21)22)18(9-12(13)3)25-11-15-16(23)7-6-8-17(15)26-19(24)5-2/h6-10,20H,4-5,11H2,1-3H3
InChIKeyLZQWXWVQUBKSQQ-UHFFFAOYSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.29
LogP ≤ 55.99
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'}

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Related Compounds

[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649487
[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122646112
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-fluorophenyl] propanoate
CID 122649468
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649810
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
CID 122649664
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate?
The IUPAC name of [2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate (CID 122649880) is [2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate.
What is the SMILES notation for [2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate?
The canonical SMILES for [2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate is CCC(=O)Oc1cccc(I)c1COc1cc(C)c(CC)cc1C(F)F.
What is the InChIKey of [2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate?
The InChIKey is LZQWXWVQUBKSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2IO3/c1-4-13-10-14(20(21)22)18(9-12(13)3)25-11-15-16(23)7-6-8-17(15)26-19(24)5-2/h6-10,20H,4-5,11H2,1-3H3.
What are the key properties of [2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate?
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate has a molecular weight of 474.29 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate is sourced from PubChem (CID 122649880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).