2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone

C18H18BrIO2 — CID 89029481

IUPAC2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone
SMILESCCCCOc1cccc(C(Br)C(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C18H18BrIO2/c1-2-3-11-22-16-6-4-5-14(12-16)17(19)18(21)13-7-9-15(20)10-8-13/h4-10,12,17H,2-3,11H2,1H3
InChIKeyCSTZYHPWZSLYNS-UHFFFAOYSA-N
MW473.15 g/mol
LogP5.79
Rot. Bonds7

About 2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone

2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone (PubChem CID 89029481) has the molecular formula C18H18BrIO2 and a molecular weight of 473.15 g/mol. Its IUPAC name is 2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone
PubChem CID89029481
Molecular FormulaC18H18BrIO2
Molecular Weight473.15 g/mol
Exact Mass471.95
IUPAC Name2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone
SMILESCCCCOc1cccc(C(Br)C(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C18H18BrIO2/c1-2-3-11-22-16-6-4-5-14(12-16)17(19)18(21)13-7-9-15(20)10-8-13/h4-10,12,17H,2-3,11H2,1H3
InChIKeyCSTZYHPWZSLYNS-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.15
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-iodophenyl) 3-butoxybenzoate
CID 17086611
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
CID 125467581
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403
ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate
CID 69352259
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
CID 125467953
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
N-(3-butoxyphenyl)-3-iodo-4-methylbenzamide
CID 17095050
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone (CID 89029481) is 2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone is CCCCOc1cccc(C(Br)C(=O)c2ccc(I)cc2)c1.
What is the InChIKey of 2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone?
The InChIKey is CSTZYHPWZSLYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrIO2/c1-2-3-11-22-16-6-4-5-14(12-16)17(19)18(21)13-7-9-15(20)10-8-13/h4-10,12,17H,2-3,11H2,1H3.
What are the key properties of 2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone?
2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone has a molecular weight of 473.15 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3-butoxyphenyl)-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 89029481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).