5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid

C17H15IO3 — CID 45381793

IUPAC5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid
SMILESO=C(O)CC(CC(=O)c1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C17H15IO3/c18-15-8-6-13(7-9-15)16(19)10-14(11-17(20)21)12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,20,21)
InChIKeyQYOQQMKCKYQDEA-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.12
Rot. Bonds6

About 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid

5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid (PubChem CID 45381793) has the molecular formula C17H15IO3 and a molecular weight of 394.21 g/mol. Its IUPAC name is 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid
PubChem CID45381793
Molecular FormulaC17H15IO3
Molecular Weight394.21 g/mol
Exact Mass394.01
IUPAC Name5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid
SMILESO=C(O)CC(CC(=O)c1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C17H15IO3/c18-15-8-6-13(7-9-15)16(19)10-14(11-17(20)21)12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,20,21)
InChIKeyQYOQQMKCKYQDEA-UHFFFAOYSA-N
XLogP4.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid 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 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid (CID 45381793) is 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid is O=C(O)CC(CC(=O)c1ccc(I)cc1)c1ccccc1.
What is the InChIKey of 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid?
The InChIKey is QYOQQMKCKYQDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO3/c18-15-8-6-13(7-9-15)16(19)10-14(11-17(20)21)12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,20,21).
What are the key properties of 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid?
5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid has a molecular weight of 394.21 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodophenyl)-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 45381793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).