methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate

C18H21O4P — CID 19936060

IUPACmethyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)OP(C)(=O)Cc1ccccc1
InChIInChI=1S/C18H21O4P/c1-21-18(19)17(13-15-9-5-3-6-10-15)22-23(2,20)14-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyGYHBYKDSNAOCTP-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.90
Rot. Bonds7

About methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate

methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate (PubChem CID 19936060) has the molecular formula C18H21O4P and a molecular weight of 332.34 g/mol. Its IUPAC name is methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate
PubChem CID19936060
Molecular FormulaC18H21O4P
Molecular Weight332.34 g/mol
Exact Mass332.12
IUPAC Namemethyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)OP(C)(=O)Cc1ccccc1
InChIInChI=1S/C18H21O4P/c1-21-18(19)17(13-15-9-5-3-6-10-15)22-23(2,20)14-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyGYHBYKDSNAOCTP-UHFFFAOYSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[methyl(propan-2-yloxy)phosphoryl]methylbenzene
CID 11769791
(1-methoxy-1-oxo-3-phenylpropan-2-yl) 2-hydroxy-3-phenylpropanoate
CID 139962469
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
[1-(1-methoxy-1-oxo-3-phenylpropan-2-yl)oxy-1-oxo-3-phenylpropan-2-yl] 2-hydroxy-3-phenylpropanoate
CID 139962468
methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate
CID 176961822
ethyl 2-diaminophosphoryloxy-3-phenylpropanoate
CID 175144269
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate?
The IUPAC name of methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate (CID 19936060) is methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate?
The canonical SMILES for methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)OP(C)(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate?
The InChIKey is GYHBYKDSNAOCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O4P/c1-21-18(19)17(13-15-9-5-3-6-10-15)22-23(2,20)14-16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3.
What are the key properties of methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate?
methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate has a molecular weight of 332.34 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl(methyl)phosphoryl]oxy-3-phenylpropanoate is sourced from PubChem (CID 19936060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).