2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone

C18H12BrIO — CID 126646994

IUPAC2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone
SMILESO=C(CBr)c1ccc(I)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C18H12BrIO/c19-11-18(21)15-7-8-17(20)16(10-15)14-6-5-12-3-1-2-4-13(12)9-14/h1-10H,11H2
InChIKeyROUYZALIJMHDHS-UHFFFAOYSA-N
MW451.10 g/mol
LogP5.69
Rot. Bonds3

About 2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone

2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone (PubChem CID 126646994) has the molecular formula C18H12BrIO and a molecular weight of 451.10 g/mol. Its IUPAC name is 2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone
PubChem CID126646994
Molecular FormulaC18H12BrIO
Molecular Weight451.10 g/mol
Exact Mass449.91
IUPAC Name2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone
SMILESO=C(CBr)c1ccc(I)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C18H12BrIO/c19-11-18(21)15-7-8-17(20)16(10-15)14-6-5-12-3-1-2-4-13(12)9-14/h1-10H,11H2
InChIKeyROUYZALIJMHDHS-UHFFFAOYSA-N
XLogP5.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.10
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzanthrone
CID 6697
2-Acetylnaphthalene
CID 7122
Phenalenone
CID 11050
1-(1,1'-Biphenyl)-4-yl-2-bromoethanone
CID 67282
Dibenzo(b,def)chrysene-7,14-dione
CID 31412
Benz(a)anthracene-7,12-dione
CID 17253
1,4-Phenanthrenequinone
CID 98574
5,12-Naphthacenedione
CID 14160
4,5-Pyrenedione
CID 160814
1,4-Chrysenedione
CID 180933
1,4-Anthraquinone
CID 69457
Benzo(a)pyrene-3,6-dione
CID 18301

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone (CID 126646994) is 2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone is O=C(CBr)c1ccc(I)c(-c2ccc3ccccc3c2)c1.
What is the InChIKey of 2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone?
The InChIKey is ROUYZALIJMHDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrIO/c19-11-18(21)15-7-8-17(20)16(10-15)14-6-5-12-3-1-2-4-13(12)9-14/h1-10H,11H2.
What are the key properties of 2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone?
2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone has a molecular weight of 451.10 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-iodo-3-naphthalen-2-ylphenyl)ethanone is sourced from PubChem (CID 126646994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).