2,2-bis(dibenzylphosphoryl)propanoic acid

C31H32O4P2 — CID 23103485

IUPAC2,2-bis(dibenzylphosphoryl)propanoic acid
SMILESCC(C(=O)O)(P(=O)(Cc1ccccc1)Cc1ccccc1)P(=O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H32O4P2/c1-31(30(32)33,36(34,22-26-14-6-2-7-15-26)23-27-16-8-3-9-17-27)37(35,24-28-18-10-4-11-19-28)25-29-20-12-5-13-21-29/h2-21H,22-25H2,1H3,(H,32,33)
InChIKeyLBQBXIURXYOVER-UHFFFAOYSA-N
MW530.54 g/mol
LogP8.31
Rot. Bonds11

About 2,2-bis(dibenzylphosphoryl)propanoic acid

2,2-bis(dibenzylphosphoryl)propanoic acid (PubChem CID 23103485) has the molecular formula C31H32O4P2 and a molecular weight of 530.54 g/mol. Its IUPAC name is 2,2-bis(dibenzylphosphoryl)propanoic acid.

Molecular Properties

Compound Name2,2-bis(dibenzylphosphoryl)propanoic acid
PubChem CID23103485
Molecular FormulaC31H32O4P2
Molecular Weight530.54 g/mol
Exact Mass530.18
IUPAC Name2,2-bis(dibenzylphosphoryl)propanoic acid
SMILESCC(C(=O)O)(P(=O)(Cc1ccccc1)Cc1ccccc1)P(=O)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H32O4P2/c1-31(30(32)33,36(34,22-26-14-6-2-7-15-26)23-27-16-8-3-9-17-27)37(35,24-28-18-10-4-11-19-28)25-29-20-12-5-13-21-29/h2-21H,22-25H2,1H3,(H,32,33)
InChIKeyLBQBXIURXYOVER-UHFFFAOYSA-N
XLogP8.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[tert-butyl(phenyl)phosphoryl]methylbenzene
CID 10612241
2-[benzyl(carboxymethyl)phosphoryl]acetic acid
CID 67745759
benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl]phosphonamidic acid
CID 54530386
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
(2-fluoro-2-methylpropyl)benzene
CID 14343442
benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid
CID 118861944
2-dibenzylphosphorylacetate
CID 6989384
benzyl-ditert-butyl-sulfanylidene-λ5-phosphane
CID 175377424
dibenzylphosphoryl-(2,6-dimethylphenyl)methanone
CID 18400288
1-bis(phenylmethoxy)phosphoryl-2,2-dimethylpropan-1-one
CID 23002023
2-methyl-2-(3-phenylprop-1-en-2-yl)propanedioic acid
CID 11948255

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(dibenzylphosphoryl)propanoic acid?
The IUPAC name of 2,2-bis(dibenzylphosphoryl)propanoic acid (CID 23103485) is 2,2-bis(dibenzylphosphoryl)propanoic acid.
What is the SMILES notation for 2,2-bis(dibenzylphosphoryl)propanoic acid?
The canonical SMILES for 2,2-bis(dibenzylphosphoryl)propanoic acid is CC(C(=O)O)(P(=O)(Cc1ccccc1)Cc1ccccc1)P(=O)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2,2-bis(dibenzylphosphoryl)propanoic acid?
The InChIKey is LBQBXIURXYOVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O4P2/c1-31(30(32)33,36(34,22-26-14-6-2-7-15-26)23-27-16-8-3-9-17-27)37(35,24-28-18-10-4-11-19-28)25-29-20-12-5-13-21-29/h2-21H,22-25H2,1H3,(H,32,33).
What are the key properties of 2,2-bis(dibenzylphosphoryl)propanoic acid?
2,2-bis(dibenzylphosphoryl)propanoic acid has a molecular weight of 530.54 g/mol, XLogP of 8.31, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(dibenzylphosphoryl)propanoic acid is sourced from PubChem (CID 23103485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).