ethyl 2-bis(2-methylphenoxy)phosphorylacetate

C18H21O5P — CID 10593815

IUPACethyl 2-bis(2-methylphenoxy)phosphorylacetate
SMILESCCOC(=O)CP(=O)(Oc1ccccc1C)Oc1ccccc1C
InChIInChI=1S/C18H21O5P/c1-4-21-18(19)13-24(20,22-16-11-7-5-9-14(16)2)23-17-12-8-6-10-15(17)3/h5-12H,4,13H2,1-3H3
InChIKeyBOEGWWFFVZDOIH-UHFFFAOYSA-N
MW348.34 g/mol
LogP4.52
Rot. Bonds7

About ethyl 2-bis(2-methylphenoxy)phosphorylacetate

ethyl 2-bis(2-methylphenoxy)phosphorylacetate (PubChem CID 10593815) has the molecular formula C18H21O5P and a molecular weight of 348.34 g/mol. Its IUPAC name is ethyl 2-bis(2-methylphenoxy)phosphorylacetate.

Molecular Properties

Compound Nameethyl 2-bis(2-methylphenoxy)phosphorylacetate
PubChem CID10593815
Molecular FormulaC18H21O5P
Molecular Weight348.34 g/mol
Exact Mass348.11
IUPAC Nameethyl 2-bis(2-methylphenoxy)phosphorylacetate
SMILESCCOC(=O)CP(=O)(Oc1ccccc1C)Oc1ccccc1C
InChIInChI=1S/C18H21O5P/c1-4-21-18(19)13-24(20,22-16-11-7-5-9-14(16)2)23-17-12-8-6-10-15(17)3/h5-12H,4,13H2,1-3H3
InChIKeyBOEGWWFFVZDOIH-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bis(2-methylphenoxy)phosphorylacetate?
The IUPAC name of ethyl 2-bis(2-methylphenoxy)phosphorylacetate (CID 10593815) is ethyl 2-bis(2-methylphenoxy)phosphorylacetate.
What is the SMILES notation for ethyl 2-bis(2-methylphenoxy)phosphorylacetate?
The canonical SMILES for ethyl 2-bis(2-methylphenoxy)phosphorylacetate is CCOC(=O)CP(=O)(Oc1ccccc1C)Oc1ccccc1C.
What is the InChIKey of ethyl 2-bis(2-methylphenoxy)phosphorylacetate?
The InChIKey is BOEGWWFFVZDOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O5P/c1-4-21-18(19)13-24(20,22-16-11-7-5-9-14(16)2)23-17-12-8-6-10-15(17)3/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-bis(2-methylphenoxy)phosphorylacetate?
ethyl 2-bis(2-methylphenoxy)phosphorylacetate has a molecular weight of 348.34 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bis(2-methylphenoxy)phosphorylacetate is sourced from PubChem (CID 10593815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).