2-(diphenylphosphorylmethyl)butanedioic acid

C17H17O5P — CID 2998626

IUPAC2-(diphenylphosphorylmethyl)butanedioic acid
SMILESO=C(O)CC(CP(=O)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H17O5P/c18-16(19)11-13(17(20)21)12-23(22,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,19)(H,20,21)
InChIKeyCPOHCXFLRWINAO-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.18
Rot. Bonds7

About 2-(diphenylphosphorylmethyl)butanedioic acid

2-(diphenylphosphorylmethyl)butanedioic acid (PubChem CID 2998626) has the molecular formula C17H17O5P and a molecular weight of 332.29 g/mol. Its IUPAC name is 2-(diphenylphosphorylmethyl)butanedioic acid.

Molecular Properties

Compound Name2-(diphenylphosphorylmethyl)butanedioic acid
PubChem CID2998626
Molecular FormulaC17H17O5P
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name2-(diphenylphosphorylmethyl)butanedioic acid
SMILESO=C(O)CC(CP(=O)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H17O5P/c18-16(19)11-13(17(20)21)12-23(22,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,19)(H,20,21)
InChIKeyCPOHCXFLRWINAO-UHFFFAOYSA-N
XLogP2.18
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diphenylphosphorylmethyl)butanedioic acid?
The IUPAC name of 2-(diphenylphosphorylmethyl)butanedioic acid (CID 2998626) is 2-(diphenylphosphorylmethyl)butanedioic acid.
What is the SMILES notation for 2-(diphenylphosphorylmethyl)butanedioic acid?
The canonical SMILES for 2-(diphenylphosphorylmethyl)butanedioic acid is O=C(O)CC(CP(=O)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(diphenylphosphorylmethyl)butanedioic acid?
The InChIKey is CPOHCXFLRWINAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17O5P/c18-16(19)11-13(17(20)21)12-23(22,14-7-3-1-4-8-14)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-(diphenylphosphorylmethyl)butanedioic acid?
2-(diphenylphosphorylmethyl)butanedioic acid has a molecular weight of 332.29 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenylphosphorylmethyl)butanedioic acid is sourced from PubChem (CID 2998626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).