1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate

C22H35IO5 — CID 166890346

IUPAC1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCOC(C)Oc1c(I)cc(C(C)OC(=O)C(C)(CC)C(C)(C)C)cc1OC
InChIInChI=1S/C22H35IO5/c1-10-22(8,21(5,6)7)20(24)27-14(3)16-12-17(23)19(18(13-16)25-9)28-15(4)26-11-2/h12-15H,10-11H2,1-9H3
InChIKeyGQMFFMLHERJUEN-UHFFFAOYSA-N
MW506.42 g/mol
LogP6.13
Rot. Bonds9

About 1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate

1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate (PubChem CID 166890346) has the molecular formula C22H35IO5 and a molecular weight of 506.42 g/mol. Its IUPAC name is 1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate
PubChem CID166890346
Molecular FormulaC22H35IO5
Molecular Weight506.42 g/mol
Exact Mass506.15
IUPAC Name1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCOC(C)Oc1c(I)cc(C(C)OC(=O)C(C)(CC)C(C)(C)C)cc1OC
InChIInChI=1S/C22H35IO5/c1-10-22(8,21(5,6)7)20(24)27-14(3)16-12-17(23)19(18(13-16)25-9)28-15(4)26-11-2/h12-15H,10-11H2,1-9H3
InChIKeyGQMFFMLHERJUEN-UHFFFAOYSA-N
XLogP6.13
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-ethoxyethoxy)-5-iodo-2-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate
CID 166890347
1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethanone
CID 162497626
[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate
CID 163689525
4-(1-ethoxyethoxy)-5-iodo-2-methoxyphenol
CID 166892200
(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methanol
CID 45371618
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-diol
CID 18467385
[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
CID 126556606
5-[(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2915160
[4-(1-ethoxyethoxy)-3-iodo-5-methylphenyl]methanol
CID 176847846
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
(4-ethenyl-2-iodo-6-methoxyphenyl) 1-propoxyethyl carbonate
CID 174348041
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione
CID 18467388

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate?
The IUPAC name of 1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate (CID 166890346) is 1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for 1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate?
The canonical SMILES for 1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate is CCOC(C)Oc1c(I)cc(C(C)OC(=O)C(C)(CC)C(C)(C)C)cc1OC.
What is the InChIKey of 1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate?
The InChIKey is GQMFFMLHERJUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35IO5/c1-10-22(8,21(5,6)7)20(24)27-14(3)16-12-17(23)19(18(13-16)25-9)28-15(4)26-11-2/h12-15H,10-11H2,1-9H3.
What are the key properties of 1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate?
1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate has a molecular weight of 506.42 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 166890346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).