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

C25H26INO2 — CID 3897181

IUPAC3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
SMILESCCCCOc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C25H26INO2/c1-2-3-17-29-23-15-9-19(10-16-23)24(27-22-13-11-21(26)12-14-22)18-25(28)20-7-5-4-6-8-20/h4-16,24,27H,2-3,17-18H2,1H3
InChIKeyZIEOIHHUKFGLTI-UHFFFAOYSA-N
MW499.39 g/mol
LogP6.90
Rot. Bonds10

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

3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one (PubChem CID 3897181) has the molecular formula C25H26INO2 and a molecular weight of 499.39 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
PubChem CID3897181
Molecular FormulaC25H26INO2
Molecular Weight499.39 g/mol
Exact Mass499.10
IUPAC Name3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
SMILESCCCCOc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C25H26INO2/c1-2-3-17-29-23-15-9-19(10-16-23)24(27-22-13-11-21(26)12-14-22)18-25(28)20-7-5-4-6-8-20/h4-16,24,27H,2-3,17-18H2,1H3
InChIKeyZIEOIHHUKFGLTI-UHFFFAOYSA-N
XLogP6.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 98419479
3-(4-ethoxyphenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 132592048
3-(4-ethoxyphenyl)-1-(4-fluorophenyl)-3-(4-iodoanilino)propan-1-one
CID 132593634
3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 17384303
(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one
CID 40823115
3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 132592017
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
(3R)-3-(4-ethylanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 100816884
3-anilino-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 132592185
(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

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
The IUPAC name of 3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one (CID 3897181) is 3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one is CCCCOc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(I)cc2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
The InChIKey is ZIEOIHHUKFGLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26INO2/c1-2-3-17-29-23-15-9-19(10-16-23)24(27-22-13-11-21(26)12-14-22)18-25(28)20-7-5-4-6-8-20/h4-16,24,27H,2-3,17-18H2,1H3.
What are the key properties of 3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one has a molecular weight of 499.39 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one is sourced from PubChem (CID 3897181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).