3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one

C23H22INO3 — CID 132592017

IUPAC3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(I)cc2)cc1OC
InChIInChI=1S/C23H22INO3/c1-27-22-13-8-17(14-23(22)28-2)20(25-19-11-9-18(24)10-12-19)15-21(26)16-6-4-3-5-7-16/h3-14,20,25H,15H2,1-2H3
InChIKeyMNHYTNIKSZOBBM-UHFFFAOYSA-N
MW487.34 g/mol
LogP5.73
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one

3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one (PubChem CID 132592017) has the molecular formula C23H22INO3 and a molecular weight of 487.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
PubChem CID132592017
Molecular FormulaC23H22INO3
Molecular Weight487.34 g/mol
Exact Mass487.06
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(I)cc2)cc1OC
InChIInChI=1S/C23H22INO3/c1-27-22-13-8-17(14-23(22)28-2)20(25-19-11-9-18(24)10-12-19)15-21(26)16-6-4-3-5-7-16/h3-14,20,25H,15H2,1-2H3
InChIKeyMNHYTNIKSZOBBM-UHFFFAOYSA-N
XLogP5.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 132592112
ethyl 3-anilino-3-(3,4-dimethoxyphenyl)propanoate
CID 10782581
3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 17384303
3-(4-bromoanilino)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593632
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592463
3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 3897181
3-(4-chloroanilino)-3-(4-methoxy-3-nitrophenyl)-1-phenylpropan-1-one
CID 132592060
3-(3,4-dichlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 132592182
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-methylanilino)propan-1-one
CID 132591655
(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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one (CID 132592017) is 3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one is COc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(I)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
The InChIKey is MNHYTNIKSZOBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22INO3/c1-27-22-13-8-17(14-23(22)28-2)20(25-19-11-9-18(24)10-12-19)15-21(26)16-6-4-3-5-7-16/h3-14,20,25H,15H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one?
3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one has a molecular weight of 487.34 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one is sourced from PubChem (CID 132592017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).