N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide

C17H16INO2 — CID 26757675

IUPACN-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C17H16INO2/c1-12-5-7-13(8-6-12)16(20)9-10-17(21)19-15-4-2-3-14(18)11-15/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyYBLCKKZTSZQTTG-UHFFFAOYSA-N
MW393.22 g/mol
LogP4.20
Rot. Bonds5

About N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide

N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 26757675) has the molecular formula C17H16INO2 and a molecular weight of 393.22 g/mol. Its IUPAC name is N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID26757675
Molecular FormulaC17H16INO2
Molecular Weight393.22 g/mol
Exact Mass393.02
IUPAC NameN-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C17H16INO2/c1-12-5-7-13(8-6-12)16(20)9-10-17(21)19-15-4-2-3-14(18)11-15/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyYBLCKKZTSZQTTG-UHFFFAOYSA-N
XLogP4.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 54.20
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

4-(4-chlorophenyl)-N-(3-iodophenyl)-4-oxobutanamide
CID 26757687
N-(3-fluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 26579364
4-(4-methylphenyl)-4-oxo-N-phenylbutanamide
CID 956933
4-(4-methylphenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 27334790
N-[3-[(dimethylamino)methyl]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 86979126
N-(3-methylphenyl)-4-oxo-4-phenylbutanamide
CID 7779680
2-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzoyl]amino]acetic acid
CID 75429323
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108746207
tert-butyl N-[3-[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920034
[2-(3-iodoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46611431
N-(3-acetamidophenyl)-4-oxo-4-phenylbutanamide
CID 17418766
4-hydroxy-N-(3-iodophenyl)butanamide
CID 79204561

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide (CID 26757675) is N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2cccc(I)c2)cc1.
What is the InChIKey of N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is YBLCKKZTSZQTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO2/c1-12-5-7-13(8-6-12)16(20)9-10-17(21)19-15-4-2-3-14(18)11-15/h2-8,11H,9-10H2,1H3,(H,19,21).
What are the key properties of N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide?
N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 393.22 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 26757675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).