3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one

C26H22INO — CID 132592552

IUPAC3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one
SMILESCc1ccc(C(CC(=O)c2ccc3ccccc3c2)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C26H22INO/c1-18-6-8-20(9-7-18)25(28-24-14-12-23(27)13-15-24)17-26(29)22-11-10-19-4-2-3-5-21(19)16-22/h2-16,25,28H,17H2,1H3
InChIKeyZGWYGFJZZOACDW-UHFFFAOYSA-N
MW491.37 g/mol
LogP7.18
Rot. Bonds6

About 3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one

3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one (PubChem CID 132592552) has the molecular formula C26H22INO and a molecular weight of 491.37 g/mol. Its IUPAC name is 3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one
PubChem CID132592552
Molecular FormulaC26H22INO
Molecular Weight491.37 g/mol
Exact Mass491.07
IUPAC Name3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one
SMILESCc1ccc(C(CC(=O)c2ccc3ccccc3c2)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C26H22INO/c1-18-6-8-20(9-7-18)25(28-24-14-12-23(27)13-15-24)17-26(29)22-11-10-19-4-2-3-5-21(19)16-22/h2-16,25,28H,17H2,1H3
InChIKeyZGWYGFJZZOACDW-UHFFFAOYSA-N
XLogP7.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 57.18
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-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
CID 132593475
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-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671
3-(4-ethylanilino)-1-(4-ethylphenyl)-3-(4-iodophenyl)propan-1-one
CID 4010443
(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-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 17384303
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
1-(4-bromophenyl)-3-(4-iodoanilino)-3-phenylpropan-1-one
CID 132593966

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one?
The IUPAC name of 3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one (CID 132592552) is 3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one.
What is the SMILES notation for 3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one?
The canonical SMILES for 3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one is Cc1ccc(C(CC(=O)c2ccc3ccccc3c2)Nc2ccc(I)cc2)cc1.
What is the InChIKey of 3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one?
The InChIKey is ZGWYGFJZZOACDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22INO/c1-18-6-8-20(9-7-18)25(28-24-14-12-23(27)13-15-24)17-26(29)22-11-10-19-4-2-3-5-21(19)16-22/h2-16,25,28H,17H2,1H3.
What are the key properties of 3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one?
3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one has a molecular weight of 491.37 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodoanilino)-3-(4-methylphenyl)-1-naphthalen-2-ylpropan-1-one is sourced from PubChem (CID 132592552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).