2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone

C22H27IO — CID 21028908

IUPAC2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)CI)cc2)cc1
InChIInChI=1S/C22H27IO/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22(24)17-23/h9-16H,2-8,17H2,1H3
InChIKeyMIZLJPMAEJSPMG-UHFFFAOYSA-N
MW434.36 g/mol
LogP6.87
Rot. Bonds10

About 2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone

2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone (PubChem CID 21028908) has the molecular formula C22H27IO and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
PubChem CID21028908
Molecular FormulaC22H27IO
Molecular Weight434.36 g/mol
Exact Mass434.11
IUPAC Name2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)CI)cc2)cc1
InChIInChI=1S/C22H27IO/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22(24)17-23/h9-16H,2-8,17H2,1H3
InChIKeyMIZLJPMAEJSPMG-UHFFFAOYSA-N
XLogP6.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-dodecylphenyl)benzoic acid
CID 3092136
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione
CID 20503237
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
2-ethylsulfanyl-1-(4-hexylphenyl)ethanone
CID 82050314
2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone
CID 11369973
2-(4-methylphenyl)-1-(4-octylphenyl)ethanone
CID 101090157
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
CID 101164574
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone?
The IUPAC name of 2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone (CID 21028908) is 2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone.
What is the SMILES notation for 2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone?
The canonical SMILES for 2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone is CCCCCCCCc1ccc(-c2ccc(C(=O)CI)cc2)cc1.
What is the InChIKey of 2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone?
The InChIKey is MIZLJPMAEJSPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IO/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22(24)17-23/h9-16H,2-8,17H2,1H3.
What are the key properties of 2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone?
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone has a molecular weight of 434.36 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone is sourced from PubChem (CID 21028908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).