2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid

C13H16IO7P — CID 67061779

IUPAC2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)C(Cc1ccc(I)cc1)P(=O)(O)O
InChIInChI=1S/C13H16IO7P/c14-9-3-1-8(2-4-9)7-11(22(19,20)21)10(13(17)18)5-6-12(15)16/h1-4,10-11H,5-7H2,(H,15,16)(H,17,18)(H2,19,20,21)
InChIKeyQNYDXOBBXGFTSX-UHFFFAOYSA-N
MW442.14 g/mol
LogP1.95
Rot. Bonds8

About 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid

2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid (PubChem CID 67061779) has the molecular formula C13H16IO7P and a molecular weight of 442.14 g/mol. Its IUPAC name is 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid.

Molecular Properties

Compound Name2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid
PubChem CID67061779
Molecular FormulaC13H16IO7P
Molecular Weight442.14 g/mol
Exact Mass441.97
IUPAC Name2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)C(Cc1ccc(I)cc1)P(=O)(O)O
InChIInChI=1S/C13H16IO7P/c14-9-3-1-8(2-4-9)7-11(22(19,20)21)10(13(17)18)5-6-12(15)16/h1-4,10-11H,5-7H2,(H,15,16)(H,17,18)(H2,19,20,21)
InChIKeyQNYDXOBBXGFTSX-UHFFFAOYSA-N
XLogP1.95
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-benzyl-3-[(4-iodophenyl)methyl]butanedioic acid
CID 21364662
(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
CID 172870226
4-amino-2-[(4-iodophenyl)methyl]butanoic acid
CID 104680959
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid
CID 19357761
(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid
CID 54355080
5-(4-phenylphenyl)-4-(phosphonomethylamino)pentanoic acid
CID 19427743
2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
CID 18403085
2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid
CID 19357727
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
2-(2-pyridin-4-yl-1-sulfanylethyl)pentanedioic acid
CID 22460665

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid?
The IUPAC name of 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid (CID 67061779) is 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid.
What is the SMILES notation for 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid?
The canonical SMILES for 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid is O=C(O)CCC(C(=O)O)C(Cc1ccc(I)cc1)P(=O)(O)O.
What is the InChIKey of 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid?
The InChIKey is QNYDXOBBXGFTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IO7P/c14-9-3-1-8(2-4-9)7-11(22(19,20)21)10(13(17)18)5-6-12(15)16/h1-4,10-11H,5-7H2,(H,15,16)(H,17,18)(H2,19,20,21).
What are the key properties of 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid?
2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid has a molecular weight of 442.14 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid is sourced from PubChem (CID 67061779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).