ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate

C14H21O5P — CID 57255084

IUPACethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccccc1COP(=O)(CC)OCC
InChIInChI=1S/C14H21O5P/c1-4-17-14(15)13-10-8-7-9-12(13)11-19-20(16,6-3)18-5-2/h7-10H,4-6,11H2,1-3H3
InChIKeyMFAROGSHAGVOID-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.63
Rot. Bonds8

About ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate

ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate (PubChem CID 57255084) has the molecular formula C14H21O5P and a molecular weight of 300.29 g/mol. Its IUPAC name is ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate
PubChem CID57255084
Molecular FormulaC14H21O5P
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccccc1COP(=O)(CC)OCC
InChIInChI=1S/C14H21O5P/c1-4-17-14(15)13-10-8-7-9-12(13)11-19-20(16,6-3)18-5-2/h7-10H,4-6,11H2,1-3H3
InChIKeyMFAROGSHAGVOID-UHFFFAOYSA-N
XLogP3.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-(2-bromoprop-2-enyl)benzoate
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CID 174879507
ethyl 2-(pyridin-1-ium-1-ylmethyl)benzoate;hydrobromide
CID 126959360
ethyl 2-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 724647
ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate
CID 54172834
ethyl 2-ethynylbenzoate
CID 11816148
diethoxyphosphorylmethyl 2-methoxybenzoate
CID 57457787
1-O-ethyl 2-O-[(2-methoxyphenyl)methyl] benzene-1,2-dicarboxylate
CID 91719915
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate?
The IUPAC name of ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate (CID 57255084) is ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate.
What is the SMILES notation for ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate?
The canonical SMILES for ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate is CCOC(=O)c1ccccc1COP(=O)(CC)OCC.
What is the InChIKey of ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate?
The InChIKey is MFAROGSHAGVOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O5P/c1-4-17-14(15)13-10-8-7-9-12(13)11-19-20(16,6-3)18-5-2/h7-10H,4-6,11H2,1-3H3.
What are the key properties of ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate?
ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate has a molecular weight of 300.29 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzoate is sourced from PubChem (CID 57255084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).