2-(diphenoxyphosphorylmethyl)butanedioic acid

C17H17O7P — CID 58818769

IUPAC2-(diphenoxyphosphorylmethyl)butanedioic acid
SMILESO=C(O)CC(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)O
InChIInChI=1S/C17H17O7P/c18-16(19)11-13(17(20)21)12-25(22,23-14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,19)(H,20,21)
InChIKeyAZFPSZXXVCNPLC-UHFFFAOYSA-N
MW364.29 g/mol
LogP3.51
Rot. Bonds9

About 2-(diphenoxyphosphorylmethyl)butanedioic acid

2-(diphenoxyphosphorylmethyl)butanedioic acid (PubChem CID 58818769) has the molecular formula C17H17O7P and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-(diphenoxyphosphorylmethyl)butanedioic acid.

Molecular Properties

Compound Name2-(diphenoxyphosphorylmethyl)butanedioic acid
PubChem CID58818769
Molecular FormulaC17H17O7P
Molecular Weight364.29 g/mol
Exact Mass364.07
IUPAC Name2-(diphenoxyphosphorylmethyl)butanedioic acid
SMILESO=C(O)CC(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)O
InChIInChI=1S/C17H17O7P/c18-16(19)11-13(17(20)21)12-25(22,23-14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,19)(H,20,21)
InChIKeyAZFPSZXXVCNPLC-UHFFFAOYSA-N
XLogP3.51
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
2-amino-4-diphenoxyphosphorylbutanoic acid
CID 23582839
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
2-[formyl-[[methoxy(phenoxy)phosphoryl]methyl]amino]acetic acid
CID 88709753
2-[bis(diphenoxyphosphoryl)methyl-nitrosoamino]acetic acid
CID 20545708
1-diazo-3-diphenoxyphosphorylpropan-2-one
CID 102530448
2-benzylbutanedioic acid;ethanol
CID 174894815
[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
CID 87979302
3-chloro-3-phenoxypropanoic acid
CID 91230963
[2-dimethoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 132915786
3-[[methyl(phenoxy)phosphoryl]methyl]heptane-2,6-dione
CID 20683854
benzyl diphenoxyphosphorylmethyl carbonate
CID 162418615

Frequently Asked Questions

What is the IUPAC name of 2-(diphenoxyphosphorylmethyl)butanedioic acid?
The IUPAC name of 2-(diphenoxyphosphorylmethyl)butanedioic acid (CID 58818769) is 2-(diphenoxyphosphorylmethyl)butanedioic acid.
What is the SMILES notation for 2-(diphenoxyphosphorylmethyl)butanedioic acid?
The canonical SMILES for 2-(diphenoxyphosphorylmethyl)butanedioic acid is O=C(O)CC(CP(=O)(Oc1ccccc1)Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-(diphenoxyphosphorylmethyl)butanedioic acid?
The InChIKey is AZFPSZXXVCNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17O7P/c18-16(19)11-13(17(20)21)12-25(22,23-14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,19)(H,20,21).
What are the key properties of 2-(diphenoxyphosphorylmethyl)butanedioic acid?
2-(diphenoxyphosphorylmethyl)butanedioic acid has a molecular weight of 364.29 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenoxyphosphorylmethyl)butanedioic acid is sourced from PubChem (CID 58818769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).