2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid

C15H18BrIO5 — CID 70574654

IUPAC2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid
SMILESCCOc1cc(C(Br)(C(=O)O)C(=O)OC(C)CC)ccc1I
InChIInChI=1S/C15H18BrIO5/c1-4-9(3)22-14(20)15(16,13(18)19)10-6-7-11(17)12(8-10)21-5-2/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKeyCTUUGTCEJKSLHG-UHFFFAOYSA-N
MW485.11 g/mol
LogP3.71
Rot. Bonds7

About 2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid

2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid (PubChem CID 70574654) has the molecular formula C15H18BrIO5 and a molecular weight of 485.11 g/mol. Its IUPAC name is 2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid
PubChem CID70574654
Molecular FormulaC15H18BrIO5
Molecular Weight485.11 g/mol
Exact Mass483.94
IUPAC Name2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid
SMILESCCOc1cc(C(Br)(C(=O)O)C(=O)OC(C)CC)ccc1I
InChIInChI=1S/C15H18BrIO5/c1-4-9(3)22-14(20)15(16,13(18)19)10-6-7-11(17)12(8-10)21-5-2/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKeyCTUUGTCEJKSLHG-UHFFFAOYSA-N
XLogP3.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.11
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid
CID 70575275
2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane
CID 70575274
2-ethoxy-1-iodo-4-(trifluoromethyl)benzene
CID 164892007
2-(3-ethoxy-4-iodophenyl)-2-methylpropan-1-ol
CID 67244628
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
4-iodo-3-propoxybenzoic acid
CID 68960644
2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid
CID 88932542
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
2-chloro-2-(3-ethoxy-4-iodophenyl)acetonitrile
CID 130153615
3-(4-ethoxyphenyl)-2-ethyl-3-hydroxybutanoic acid
CID 55139482
1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 166640934
2-[2-ethoxy-5-(2-methylbutan-2-yl)phenyl]acetic acid
CID 4992587

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid?
The IUPAC name of 2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid (CID 70574654) is 2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid?
The canonical SMILES for 2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid is CCOc1cc(C(Br)(C(=O)O)C(=O)OC(C)CC)ccc1I.
What is the InChIKey of 2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid?
The InChIKey is CTUUGTCEJKSLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrIO5/c1-4-9(3)22-14(20)15(16,13(18)19)10-6-7-11(17)12(8-10)21-5-2/h6-9H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid?
2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid has a molecular weight of 485.11 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-butan-2-yloxy-2-(3-ethoxy-4-iodophenyl)-3-oxopropanoic acid is sourced from PubChem (CID 70574654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).