3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one

C25H26INO — CID 4010443

IUPAC3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
SMILESCCc1ccc(NC(CC(=O)c2ccc(CC)cc2)c2ccc(I)cc2)cc1
InChIInChI=1S/C25H26INO/c1-3-18-5-9-21(10-6-18)25(28)17-24(20-11-13-22(26)14-12-20)27-23-15-7-19(4-2)8-16-23/h5-16,24,27H,3-4,17H2,1-2H3
InChIKeyZTSAFROUOOZZQW-UHFFFAOYSA-N
MW483.39 g/mol
LogP6.84
Rot. Bonds8

About 3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one

3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one (PubChem CID 4010443) has the molecular formula C25H26INO and a molecular weight of 483.39 g/mol. Its IUPAC name is 3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
PubChem CID4010443
Molecular FormulaC25H26INO
Molecular Weight483.39 g/mol
Exact Mass483.11
IUPAC Name3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
SMILESCCc1ccc(NC(CC(=O)c2ccc(CC)cc2)c2ccc(I)cc2)cc1
InChIInChI=1S/C25H26INO/c1-3-18-5-9-21(10-6-18)25(28)17-24(20-11-13-22(26)14-12-20)27-23-15-7-19(4-2)8-16-23/h5-16,24,27H,3-4,17H2,1-2H3
InChIKeyZTSAFROUOOZZQW-UHFFFAOYSA-N
XLogP6.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 56.84
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

3-(4-ethylanilino)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593528
1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671
3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
CID 132593475
1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one
CID 5303831
3-(4-tert-butylphenyl)-3-(4-chloroanilino)-1-(4-ethylphenyl)propan-1-one
CID 17138848
N-[1-(4-ethylphenyl)propyl]-4-iodoaniline
CID 43310116
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
(3R)-3-(4-ethylanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 100816884
(3R)-3-anilino-1-(4-ethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 39368809
3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one
CID 132593634
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one?
The IUPAC name of 3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one (CID 4010443) is 3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one.
What is the SMILES notation for 3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one?
The canonical SMILES for 3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one is CCc1ccc(NC(CC(=O)c2ccc(CC)cc2)c2ccc(I)cc2)cc1.
What is the InChIKey of 3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one?
The InChIKey is ZTSAFROUOOZZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26INO/c1-3-18-5-9-21(10-6-18)25(28)17-24(20-11-13-22(26)14-12-20)27-23-15-7-19(4-2)8-16-23/h5-16,24,27H,3-4,17H2,1-2H3.
What are the key properties of 3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one?
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one has a molecular weight of 483.39 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one is sourced from PubChem (CID 4010443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).