2-diphenylphosphorylbutanedioic acid

C16H15O5P — CID 2840124

IUPAC2-diphenylphosphorylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15O5P/c17-15(18)11-14(16(19)20)22(21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18)(H,19,20)
InChIKeyDOCFZNCIVHTBFL-UHFFFAOYSA-N
MW318.26 g/mol
LogP1.93
Rot. Bonds6

About 2-diphenylphosphorylbutanedioic acid

2-diphenylphosphorylbutanedioic acid (PubChem CID 2840124) has the molecular formula C16H15O5P and a molecular weight of 318.26 g/mol. Its IUPAC name is 2-diphenylphosphorylbutanedioic acid.

Molecular Properties

Compound Name2-diphenylphosphorylbutanedioic acid
PubChem CID2840124
Molecular FormulaC16H15O5P
Molecular Weight318.26 g/mol
Exact Mass318.07
IUPAC Name2-diphenylphosphorylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15O5P/c17-15(18)11-14(16(19)20)22(21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18)(H,19,20)
InChIKeyDOCFZNCIVHTBFL-UHFFFAOYSA-N
XLogP1.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 51.93
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-diphenylphosphorylbutanedioic acid?
The IUPAC name of 2-diphenylphosphorylbutanedioic acid (CID 2840124) is 2-diphenylphosphorylbutanedioic acid.
What is the SMILES notation for 2-diphenylphosphorylbutanedioic acid?
The canonical SMILES for 2-diphenylphosphorylbutanedioic acid is O=C(O)CC(C(=O)O)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-diphenylphosphorylbutanedioic acid?
The InChIKey is DOCFZNCIVHTBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15O5P/c17-15(18)11-14(16(19)20)22(21,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18)(H,19,20).
What are the key properties of 2-diphenylphosphorylbutanedioic acid?
2-diphenylphosphorylbutanedioic acid has a molecular weight of 318.26 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphorylbutanedioic acid is sourced from PubChem (CID 2840124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).