3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one

C17H15I2NO2 — CID 10208133

IUPAC3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one
SMILESCC1(c2ccc(I)cc2)CC(Nc2ccccc2I)C(=O)O1
InChIInChI=1S/C17H15I2NO2/c1-17(11-6-8-12(18)9-7-11)10-15(16(21)22-17)20-14-5-3-2-4-13(14)19/h2-9,15,20H,10H2,1H3
InChIKeyDLBLKIOOCQKTJN-UHFFFAOYSA-N
MW519.12 g/mol
LogP4.54
Rot. Bonds3

About 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one

3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one (PubChem CID 10208133) has the molecular formula C17H15I2NO2 and a molecular weight of 519.12 g/mol. Its IUPAC name is 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one
PubChem CID10208133
Molecular FormulaC17H15I2NO2
Molecular Weight519.12 g/mol
Exact Mass518.92
IUPAC Name3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one
SMILESCC1(c2ccc(I)cc2)CC(Nc2ccccc2I)C(=O)O1
InChIInChI=1S/C17H15I2NO2/c1-17(11-6-8-12(18)9-7-11)10-15(16(21)22-17)20-14-5-3-2-4-13(14)19/h2-9,15,20H,10H2,1H3
InChIKeyDLBLKIOOCQKTJN-UHFFFAOYSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.12
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one?
The IUPAC name of 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one (CID 10208133) is 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one.
What is the SMILES notation for 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one?
The canonical SMILES for 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one is CC1(c2ccc(I)cc2)CC(Nc2ccccc2I)C(=O)O1.
What is the InChIKey of 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one?
The InChIKey is DLBLKIOOCQKTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15I2NO2/c1-17(11-6-8-12(18)9-7-11)10-15(16(21)22-17)20-14-5-3-2-4-13(14)19/h2-9,15,20H,10H2,1H3.
What are the key properties of 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one?
3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one has a molecular weight of 519.12 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodoanilino)-5-(4-iodophenyl)-5-methyloxolan-2-one is sourced from PubChem (CID 10208133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).