3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one

C22H19IN2O3 — CID 132593543

IUPAC3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19IN2O3/c1-15-2-4-17(5-3-15)22(26)14-21(24-19-10-8-18(23)9-11-19)16-6-12-20(13-7-16)25(27)28/h2-13,21,24H,14H2,1H3
InChIKeyXHIRVNHFKCKFAI-UHFFFAOYSA-N
MW486.31 g/mol
LogP5.93
Rot. Bonds7

About 3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one

3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one (PubChem CID 132593543) has the molecular formula C22H19IN2O3 and a molecular weight of 486.31 g/mol. Its IUPAC name is 3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
PubChem CID132593543
Molecular FormulaC22H19IN2O3
Molecular Weight486.31 g/mol
Exact Mass486.04
IUPAC Name3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19IN2O3/c1-15-2-4-17(5-3-15)22(26)14-21(24-19-10-8-18(23)9-11-19)16-6-12-20(13-7-16)25(27)28/h2-13,21,24H,14H2,1H3
InChIKeyXHIRVNHFKCKFAI-UHFFFAOYSA-N
XLogP5.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.31
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
CID 132593475
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169778
3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one
CID 132592552
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one (CID 132593543) is 3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one is Cc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The InChIKey is XHIRVNHFKCKFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2O3/c1-15-2-4-17(5-3-15)22(26)14-21(24-19-10-8-18(23)9-11-19)16-6-12-20(13-7-16)25(27)28/h2-13,21,24H,14H2,1H3.
What are the key properties of 3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one has a molecular weight of 486.31 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 132593543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).