2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate

C15H20BrIO4 — CID 177244347

IUPAC2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate
SMILESCCOC(C)Oc1ccc(C(C)(C)OC(=O)CBr)cc1I
InChIInChI=1S/C15H20BrIO4/c1-5-19-10(2)20-13-7-6-11(8-12(13)17)15(3,4)21-14(18)9-16/h6-8,10H,5,9H2,1-4H3
InChIKeyTZTTVZSZYXXGII-UHFFFAOYSA-N
MW471.13 g/mol
LogP4.23
Rot. Bonds7

About 2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate

2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate (PubChem CID 177244347) has the molecular formula C15H20BrIO4 and a molecular weight of 471.13 g/mol. Its IUPAC name is 2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate.

Molecular Properties

Compound Name2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate
PubChem CID177244347
Molecular FormulaC15H20BrIO4
Molecular Weight471.13 g/mol
Exact Mass469.96
IUPAC Name2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate
SMILESCCOC(C)Oc1ccc(C(C)(C)OC(=O)CBr)cc1I
InChIInChI=1S/C15H20BrIO4/c1-5-19-10(2)20-13-7-6-11(8-12(13)17)15(3,4)21-14(18)9-16/h6-8,10H,5,9H2,1-4H3
InChIKeyTZTTVZSZYXXGII-UHFFFAOYSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.13
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-ethoxyethoxy)-5-iodo-2-methoxyphenol
CID 166892200
methyl 2-(1-ethoxyethoxy)-5-(2,5,5-trimethylhexan-3-yl)benzoate
CID 143762717
1-[4-(1-ethoxyethoxy)-5-iodo-2-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate
CID 166890347
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285
2-butan-2-yl-1,4-bis(1-ethoxyethoxy)benzene
CID 164764954
2-ethenyl-1,4-bis(1-ethoxyethoxy)benzene
CID 102247848
[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
CID 126556606
1,3-bis[2-[4-(1-ethoxyethoxy)phenyl]propan-2-yl]benzene
CID 90815558
1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one
CID 134616783
1-ethoxy-4-[1-[2-(4-ethoxy-3-iodophenyl)-2-methylpropoxy]-2-methylpropan-2-yl]-2-iodobenzene
CID 56618699
1-[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl]ethyl 2-ethyl-2,3,3-trimethylbutanoate
CID 166890346
1-(4-tert-butylphenyl)-2-ethoxypentan-1-ol
CID 116711399

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate?
The IUPAC name of 2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate (CID 177244347) is 2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate.
What is the SMILES notation for 2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate?
The canonical SMILES for 2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate is CCOC(C)Oc1ccc(C(C)(C)OC(=O)CBr)cc1I.
What is the InChIKey of 2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate?
The InChIKey is TZTTVZSZYXXGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrIO4/c1-5-19-10(2)20-13-7-6-11(8-12(13)17)15(3,4)21-14(18)9-16/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate?
2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate has a molecular weight of 471.13 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethoxyethoxy)-3-iodophenyl]propan-2-yl 2-bromoacetate is sourced from PubChem (CID 177244347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).