1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one

C11H12BrIO2 — CID 134616783

IUPAC1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one
SMILESCCOc1ccc(CC(=O)CBr)cc1I
InChIInChI=1S/C11H12BrIO2/c1-2-15-11-4-3-8(6-10(11)13)5-9(14)7-12/h3-4,6H,2,5,7H2,1H3
InChIKeyCPFBYNFUHXCQJK-UHFFFAOYSA-N
MW383.02 g/mol
LogP3.20
Rot. Bonds5

About 1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one

1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one (PubChem CID 134616783) has the molecular formula C11H12BrIO2 and a molecular weight of 383.02 g/mol. Its IUPAC name is 1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one
PubChem CID134616783
Molecular FormulaC11H12BrIO2
Molecular Weight383.02 g/mol
Exact Mass381.91
IUPAC Name1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one
SMILESCCOc1ccc(CC(=O)CBr)cc1I
InChIInChI=1S/C11H12BrIO2/c1-2-15-11-4-3-8(6-10(11)13)5-9(14)7-12/h3-4,6H,2,5,7H2,1H3
InChIKeyCPFBYNFUHXCQJK-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.02
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
CID 134616786
1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
CID 134616787
1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one
CID 134616284
(4-ethoxy-3-iodophenyl)methanamine;hydrochloride
CID 169488700
1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one
CID 131054560
1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one
CID 166641920
4-bromo-1-ethoxy-2-iodobenzene
CID 81479588
1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616279
1-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 154133962
1-bromo-3-[3-chloro-4-(fluoromethoxy)phenyl]propan-2-one
CID 134616533
ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
CID 134643050
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one (CID 134616783) is 1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one is CCOc1ccc(CC(=O)CBr)cc1I.
What is the InChIKey of 1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one?
The InChIKey is CPFBYNFUHXCQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIO2/c1-2-15-11-4-3-8(6-10(11)13)5-9(14)7-12/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one?
1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one has a molecular weight of 383.02 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-ethoxy-3-iodophenyl)propan-2-one is sourced from PubChem (CID 134616783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).