2-phenyl-2,4-diphosphonopentanedioic acid

C11H14O10P2 — CID 21464953

IUPAC2-phenyl-2,4-diphosphonopentanedioic acid
SMILESO=C(O)C(CC(C(=O)O)(c1ccccc1)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H14O10P2/c12-9(13)8(22(16,17)18)6-11(10(14)15,23(19,20)21)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyRMBVOKIODUTXTA-UHFFFAOYSA-N
MW368.17 g/mol
LogP0.17
Rot. Bonds7

About 2-phenyl-2,4-diphosphonopentanedioic acid

2-phenyl-2,4-diphosphonopentanedioic acid (PubChem CID 21464953) has the molecular formula C11H14O10P2 and a molecular weight of 368.17 g/mol. Its IUPAC name is 2-phenyl-2,4-diphosphonopentanedioic acid.

Molecular Properties

Compound Name2-phenyl-2,4-diphosphonopentanedioic acid
PubChem CID21464953
Molecular FormulaC11H14O10P2
Molecular Weight368.17 g/mol
Exact Mass368.01
IUPAC Name2-phenyl-2,4-diphosphonopentanedioic acid
SMILESO=C(O)C(CC(C(=O)O)(c1ccccc1)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H14O10P2/c12-9(13)8(22(16,17)18)6-11(10(14)15,23(19,20)21)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyRMBVOKIODUTXTA-UHFFFAOYSA-N
XLogP0.17
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.17
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid
CID 21465009
2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid
CID 21464975
4,4,4-trifluoro-2-phosphonobutanoic acid
CID 90279964
(2S)-2-amino-2-phenyl-2-phosphonoacetic acid
CID 134841793
2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid
CID 21464979
3-(2-fluorophenyl)-2-phosphonopropanoic acid
CID 152752662
(1,1,2,2-tetraphenyl-2-phosphonoethyl)phosphonic acid
CID 23199837
5-(4-phenylphenyl)-2-phosphonopentanoic acid
CID 10065452
2-phenyl-2-(phosphonomethylamino)propanoic acid
CID 69433519
(2S)-2-amino-3-[3-(1-phenyl-1-phosphonoethyl)phenyl]propanoic acid
CID 57029804
3-(4-aminophenyl)-2-phosphonopropanoic acid
CID 66787691
4,4,4-triphenyl-3-sulfanylbutanoic acid
CID 56983264

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2,4-diphosphonopentanedioic acid?
The IUPAC name of 2-phenyl-2,4-diphosphonopentanedioic acid (CID 21464953) is 2-phenyl-2,4-diphosphonopentanedioic acid.
What is the SMILES notation for 2-phenyl-2,4-diphosphonopentanedioic acid?
The canonical SMILES for 2-phenyl-2,4-diphosphonopentanedioic acid is O=C(O)C(CC(C(=O)O)(c1ccccc1)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-phenyl-2,4-diphosphonopentanedioic acid?
The InChIKey is RMBVOKIODUTXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O10P2/c12-9(13)8(22(16,17)18)6-11(10(14)15,23(19,20)21)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21).
What are the key properties of 2-phenyl-2,4-diphosphonopentanedioic acid?
2-phenyl-2,4-diphosphonopentanedioic acid has a molecular weight of 368.17 g/mol, XLogP of 0.17, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2,4-diphosphonopentanedioic acid is sourced from PubChem (CID 21464953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).