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

C22H25IO3 — CID 122649884

IUPAC[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1cc(C)c(CC)cc1C1CC1
InChIInChI=1S/C22H25IO3/c1-4-15-12-17(16-9-10-16)21(11-14(15)3)25-13-18-19(23)7-6-8-20(18)26-22(24)5-2/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3
InChIKeyIDCISFXLGVBUTK-UHFFFAOYSA-N
MW464.34 g/mol
LogP5.93
Rot. Bonds7

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

[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate (PubChem CID 122649884) has the molecular formula C22H25IO3 and a molecular weight of 464.34 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
PubChem CID122649884
Molecular FormulaC22H25IO3
Molecular Weight464.34 g/mol
Exact Mass464.08
IUPAC Name[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1cc(C)c(CC)cc1C1CC1
InChIInChI=1S/C22H25IO3/c1-4-15-12-17(16-9-10-16)21(11-14(15)3)25-13-18-19(23)7-6-8-20(18)26-22(24)5-2/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3
InChIKeyIDCISFXLGVBUTK-UHFFFAOYSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.34
LogP ≤ 55.93
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] propanoate
CID 122649048
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
CID 122649880
[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
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] propanoate
CID 122646132
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122649022
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867
[3-bromo-2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate;[3-chloro-2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-iodophenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 160511160
[3-chloro-2-[(2-cyclopropyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645858
[2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122649843
[3-chloro-2-[(2-cyclopropyl-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649036
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate?
The IUPAC name of [2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate (CID 122649884) is [2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate.
What is the SMILES notation for [2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate?
The canonical SMILES for [2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate is CCC(=O)Oc1cccc(I)c1COc1cc(C)c(CC)cc1C1CC1.
What is the InChIKey of [2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate?
The InChIKey is IDCISFXLGVBUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IO3/c1-4-15-12-17(16-9-10-16)21(11-14(15)3)25-13-18-19(23)7-6-8-20(18)26-22(24)5-2/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3.
What are the key properties of [2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate?
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate has a molecular weight of 464.34 g/mol, XLogP of 5.93, 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-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate is sourced from PubChem (CID 122649884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).