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

C22H19ClINO — CID 132593475

IUPAC3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClINO/c1-15-2-4-17(5-3-15)22(26)14-21(16-6-8-18(23)9-7-16)25-20-12-10-19(24)11-13-20/h2-13,21,25H,14H2,1H3
InChIKeyMLWKLEFXBXPSQV-UHFFFAOYSA-N
MW475.76 g/mol
LogP6.68
Rot. Bonds6

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

3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one (PubChem CID 132593475) has the molecular formula C22H19ClINO and a molecular weight of 475.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
PubChem CID132593475
Molecular FormulaC22H19ClINO
Molecular Weight475.76 g/mol
Exact Mass475.02
IUPAC Name3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19ClINO/c1-15-2-4-17(5-3-15)22(26)14-21(16-6-8-18(23)9-7-16)25-20-12-10-19(24)11-13-20/h2-13,21,25H,14H2,1H3
InChIKeyMLWKLEFXBXPSQV-UHFFFAOYSA-N
XLogP6.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 56.68
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-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888
(3S)-1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-methoxyphenyl)propan-1-one
CID 100817165
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593543
3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
CID 17384326
3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one
CID 132592552
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one (CID 132593475) is 3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CC(Nc2ccc(I)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one?
The InChIKey is MLWKLEFXBXPSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClINO/c1-15-2-4-17(5-3-15)22(26)14-21(16-6-8-18(23)9-7-16)25-20-12-10-19(24)11-13-20/h2-13,21,25H,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one?
3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one has a molecular weight of 475.76 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 132593475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).