[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate

C21H23IO3 — CID 122649048

IUPAC[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1ccc(CC)cc1C1CC1
InChIInChI=1S/C21H23IO3/c1-3-14-8-11-19(16(12-14)15-9-10-15)24-13-17-18(22)6-5-7-20(17)25-21(23)4-2/h5-8,11-12,15H,3-4,9-10,13H2,1-2H3
InChIKeyIIKGTAHLKYKEAQ-UHFFFAOYSA-N
MW450.32 g/mol
LogP5.63
Rot. Bonds7

About [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate

[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate (PubChem CID 122649048) has the molecular formula C21H23IO3 and a molecular weight of 450.32 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
PubChem CID122649048
Molecular FormulaC21H23IO3
Molecular Weight450.32 g/mol
Exact Mass450.07
IUPAC Name[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1ccc(CC)cc1C1CC1
InChIInChI=1S/C21H23IO3/c1-3-14-8-11-19(16(12-14)15-9-10-15)24-13-17-18(22)6-5-7-20(17)25-21(23)4-2/h5-8,11-12,15H,3-4,9-10,13H2,1-2H3
InChIKeyIIKGTAHLKYKEAQ-UHFFFAOYSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.63
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-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122649022
[3-chloro-2-[(2-cyclopropyl-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649036
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626838
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884
[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-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one
CID 122626678
[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645858
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646138
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate?
The IUPAC name of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate (CID 122649048) is [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate.
What is the SMILES notation for [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate?
The canonical SMILES for [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate is CCC(=O)Oc1cccc(I)c1COc1ccc(CC)cc1C1CC1.
What is the InChIKey of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate?
The InChIKey is IIKGTAHLKYKEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IO3/c1-3-14-8-11-19(16(12-14)15-9-10-15)24-13-17-18(22)6-5-7-20(17)25-21(23)4-2/h5-8,11-12,15H,3-4,9-10,13H2,1-2H3.
What are the key properties of [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate?
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate has a molecular weight of 450.32 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate is sourced from PubChem (CID 122649048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).