methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate

C13H18IO5P — CID 134275170

IUPACmethyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COCCOCCOPI
InChIInChI=1S/C13H18IO5P/c1-16-13(15)12-5-3-2-4-11(12)10-18-7-6-17-8-9-19-20-14/h2-5,20H,6-10H2,1H3
InChIKeyDHGNPUCRVHDALJ-UHFFFAOYSA-N
MW412.16 g/mol
LogP2.97
Rot. Bonds10

About methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate

methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate (PubChem CID 134275170) has the molecular formula C13H18IO5P and a molecular weight of 412.16 g/mol. Its IUPAC name is methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate
PubChem CID134275170
Molecular FormulaC13H18IO5P
Molecular Weight412.16 g/mol
Exact Mass411.99
IUPAC Namemethyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate
SMILESCOC(=O)c1ccccc1COCCOCCOPI
InChIInChI=1S/C13H18IO5P/c1-16-13(15)12-5-3-2-4-11(12)10-18-7-6-17-8-9-19-20-14/h2-5,20H,6-10H2,1H3
InChIKeyDHGNPUCRVHDALJ-UHFFFAOYSA-N
XLogP2.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.16
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-prop-2-enoxyethoxymethyl)benzoate
CID 145437677
methyl 2-(2-azidoethoxymethyl)benzoate
CID 170346138
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CID 145437949
methyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate;methyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate;methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate;methyl 3-[2-(2-hydroxyethoxy)ethoxymethyl]benzoate;methyl 4-[2-(2-hydroxyethoxy)ethoxymethyl]benzoate
CID 159680615
methyl 2-(2-piperidin-4-ylethoxymethyl)benzoate
CID 53410600
2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 58658121
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethyl]benzoate
CID 122573177
methyl 2-(penta-2,3-dienoxymethyl)benzoate
CID 10082663
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate?
The IUPAC name of methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate (CID 134275170) is methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate.
What is the SMILES notation for methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate?
The canonical SMILES for methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate is COC(=O)c1ccccc1COCCOCCOPI.
What is the InChIKey of methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate?
The InChIKey is DHGNPUCRVHDALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IO5P/c1-16-13(15)12-5-3-2-4-11(12)10-18-7-6-17-8-9-19-20-14/h2-5,20H,6-10H2,1H3.
What are the key properties of methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate?
methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate has a molecular weight of 412.16 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-iodophosphanyloxyethoxy)ethoxymethyl]benzoate is sourced from PubChem (CID 134275170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).