3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one

C21H17BrINO — CID 17384303

IUPAC3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
SMILESO=C(CC(Nc1ccc(I)cc1)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H17BrINO/c22-17-8-6-15(7-9-17)20(24-19-12-10-18(23)11-13-19)14-21(25)16-4-2-1-3-5-16/h1-13,20,24H,14H2
InChIKeyQZGLBYBRSJADAD-UHFFFAOYSA-N
MW506.18 g/mol
LogP6.48
Rot. Bonds6

About 3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one

3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one (PubChem CID 17384303) has the molecular formula C21H17BrINO and a molecular weight of 506.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
PubChem CID17384303
Molecular FormulaC21H17BrINO
Molecular Weight506.18 g/mol
Exact Mass504.95
IUPAC Name3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
SMILESO=C(CC(Nc1ccc(I)cc1)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H17BrINO/c22-17-8-6-15(7-9-17)20(24-19-12-10-18(23)11-13-19)14-21(25)16-4-2-1-3-5-16/h1-13,20,24H,14H2
InChIKeyQZGLBYBRSJADAD-UHFFFAOYSA-N
XLogP6.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.18
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(4-iodoanilino)-3-phenylpropan-1-one
CID 132593966
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
CID 2222867
4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate
CID 2196865
3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 3897181
3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 132592017
1,3-diphenyl-3-(4-propan-2-ylanilino)propan-1-one
CID 154717560
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
The IUPAC name of 3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one (CID 17384303) is 3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one is O=C(CC(Nc1ccc(I)cc1)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
The InChIKey is QZGLBYBRSJADAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrINO/c22-17-8-6-15(7-9-17)20(24-19-12-10-18(23)11-13-19)14-21(25)16-4-2-1-3-5-16/h1-13,20,24H,14H2.
What are the key properties of 3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one has a molecular weight of 506.18 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one is sourced from PubChem (CID 17384303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).