4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid

C16H16O4P2 — CID 59863354

IUPAC4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid
SMILESO=C(O)c1ccc(PCCPc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H16O4P2/c17-15(18)11-1-5-13(6-2-11)21-9-10-22-14-7-3-12(4-8-14)16(19)20/h1-8,21-22H,9-10H2,(H,17,18)(H,19,20)
InChIKeyCQMUMYCPOLBQQD-UHFFFAOYSA-N
MW334.25 g/mol
LogP2.39
Rot. Bonds7

About 4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid

4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid (PubChem CID 59863354) has the molecular formula C16H16O4P2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid
PubChem CID59863354
Molecular FormulaC16H16O4P2
Molecular Weight334.25 g/mol
Exact Mass334.05
IUPAC Name4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid
SMILESO=C(O)c1ccc(PCCPc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H16O4P2/c17-15(18)11-1-5-13(6-2-11)21-9-10-22-14-7-3-12(4-8-14)16(19)20/h1-8,21-22H,9-10H2,(H,17,18)(H,19,20)
InChIKeyCQMUMYCPOLBQQD-UHFFFAOYSA-N
XLogP2.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid?
The IUPAC name of 4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid (CID 59863354) is 4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid?
The canonical SMILES for 4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid is O=C(O)c1ccc(PCCPc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid?
The InChIKey is CQMUMYCPOLBQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4P2/c17-15(18)11-1-5-13(6-2-11)21-9-10-22-14-7-3-12(4-8-14)16(19)20/h1-8,21-22H,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid?
4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid has a molecular weight of 334.25 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxyphenyl)phosphanylethylphosphanyl]benzoic acid is sourced from PubChem (CID 59863354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).