dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate

C20H23O7P — CID 135764730

IUPACdimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](c1ccc(-c2ccccc2)cc1)P(=O)(OC)OC
InChIInChI=1S/C20H23O7P/c1-24-19(21)17(20(22)25-2)18(28(23,26-3)27-4)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,17-18H,1-4H3/t18-/m0/s1
InChIKeyFLDOXTASPQGLBU-SFHVURJKSA-N
MW406.37 g/mol
LogP3.84
Rot. Bonds8

About dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate

dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate (PubChem CID 135764730) has the molecular formula C20H23O7P and a molecular weight of 406.37 g/mol. Its IUPAC name is dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate
PubChem CID135764730
Molecular FormulaC20H23O7P
Molecular Weight406.37 g/mol
Exact Mass406.12
IUPAC Namedimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](c1ccc(-c2ccccc2)cc1)P(=O)(OC)OC
InChIInChI=1S/C20H23O7P/c1-24-19(21)17(20(22)25-2)18(28(23,26-3)27-4)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,17-18H,1-4H3/t18-/m0/s1
InChIKeyFLDOXTASPQGLBU-SFHVURJKSA-N
XLogP3.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(S)-dimethoxyphosphoryl-(4-methylphenyl)methyl]propanedioate
CID 101159725
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
methyl (2S)-2-dimethoxyphosphoryl-2-phenylacetate
CID 129384892
methyl 2-chloro-2-(4-phenylphenyl)acetate
CID 55048098
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
methyl 2-(cyclopropylamino)-2-(4-phenylphenyl)acetate
CID 60796680
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(2R)-2-methoxy-2-(4-phenylphenyl)acetic acid
CID 124603467
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate (CID 135764730) is dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate is COC(=O)C(C(=O)OC)[C@H](c1ccc(-c2ccccc2)cc1)P(=O)(OC)OC.
What is the InChIKey of dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate?
The InChIKey is FLDOXTASPQGLBU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23O7P/c1-24-19(21)17(20(22)25-2)18(28(23,26-3)27-4)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,17-18H,1-4H3/t18-/m0/s1.
What are the key properties of dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate?
dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate has a molecular weight of 406.37 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(R)-dimethoxyphosphoryl-(4-phenylphenyl)methyl]propanedioate is sourced from PubChem (CID 135764730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).