benzyl 3-(diethoxyphosphorylmethyl)benzoate

C19H23O5P — CID 10926532

IUPACbenzyl 3-(diethoxyphosphorylmethyl)benzoate
SMILESCCOP(=O)(Cc1cccc(C(=O)OCc2ccccc2)c1)OCC
InChIInChI=1S/C19H23O5P/c1-3-23-25(21,24-4-2)15-17-11-8-12-18(13-17)19(20)22-14-16-9-6-5-7-10-16/h5-13H,3-4,14-15H2,1-2H3
InChIKeyJLKHWYIDIVGORC-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.81
Rot. Bonds9

About benzyl 3-(diethoxyphosphorylmethyl)benzoate

benzyl 3-(diethoxyphosphorylmethyl)benzoate (PubChem CID 10926532) has the molecular formula C19H23O5P and a molecular weight of 362.36 g/mol. Its IUPAC name is benzyl 3-(diethoxyphosphorylmethyl)benzoate.

Molecular Properties

Compound Namebenzyl 3-(diethoxyphosphorylmethyl)benzoate
PubChem CID10926532
Molecular FormulaC19H23O5P
Molecular Weight362.36 g/mol
Exact Mass362.13
IUPAC Namebenzyl 3-(diethoxyphosphorylmethyl)benzoate
SMILESCCOP(=O)(Cc1cccc(C(=O)OCc2ccccc2)c1)OCC
InChIInChI=1S/C19H23O5P/c1-3-23-25(21,24-4-2)15-17-11-8-12-18(13-17)19(20)22-14-16-9-6-5-7-10-16/h5-13H,3-4,14-15H2,1-2H3
InChIKeyJLKHWYIDIVGORC-UHFFFAOYSA-N
XLogP4.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.81
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

benzyl 5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylate
CID 155701289
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl benzoate
CID 2345
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
benzyl 3-acetyloxybenzoate
CID 11334719
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
[ethoxy(1-phenylethenoxy)phosphoryl]methylbenzene
CID 11324093
ethyl 3-(aminomethyl)benzoate
CID 15079215

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(diethoxyphosphorylmethyl)benzoate?
The IUPAC name of benzyl 3-(diethoxyphosphorylmethyl)benzoate (CID 10926532) is benzyl 3-(diethoxyphosphorylmethyl)benzoate.
What is the SMILES notation for benzyl 3-(diethoxyphosphorylmethyl)benzoate?
The canonical SMILES for benzyl 3-(diethoxyphosphorylmethyl)benzoate is CCOP(=O)(Cc1cccc(C(=O)OCc2ccccc2)c1)OCC.
What is the InChIKey of benzyl 3-(diethoxyphosphorylmethyl)benzoate?
The InChIKey is JLKHWYIDIVGORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O5P/c1-3-23-25(21,24-4-2)15-17-11-8-12-18(13-17)19(20)22-14-16-9-6-5-7-10-16/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of benzyl 3-(diethoxyphosphorylmethyl)benzoate?
benzyl 3-(diethoxyphosphorylmethyl)benzoate has a molecular weight of 362.36 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(diethoxyphosphorylmethyl)benzoate is sourced from PubChem (CID 10926532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).