6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid

C24H28NO3P — CID 164745604

IUPAC6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid
SMILESO=P(O)(O)CCCCCCc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H28NO3P/c26-29(27,28)20-10-2-1-5-11-21-16-18-24(19-17-21)25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-19H,1-2,5,10-11,20H2,(H2,26,27,28)
InChIKeyKCWGMYFWQQLGEG-UHFFFAOYSA-N
MW409.47 g/mol
LogP6.44
Rot. Bonds10

About 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid

6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid (PubChem CID 164745604) has the molecular formula C24H28NO3P and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid
PubChem CID164745604
Molecular FormulaC24H28NO3P
Molecular Weight409.47 g/mol
Exact Mass409.18
IUPAC Name6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid
SMILESO=P(O)(O)CCCCCCc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H28NO3P/c26-29(27,28)20-10-2-1-5-11-21-16-18-24(19-17-21)25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-19H,1-2,5,10-11,20H2,(H2,26,27,28)
InChIKeyKCWGMYFWQQLGEG-UHFFFAOYSA-N
XLogP6.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 56.44
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 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid?
The IUPAC name of 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid (CID 164745604) is 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid.
What is the SMILES notation for 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid?
The canonical SMILES for 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid is O=P(O)(O)CCCCCCc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid?
The InChIKey is KCWGMYFWQQLGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO3P/c26-29(27,28)20-10-2-1-5-11-21-16-18-24(19-17-21)25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-4,6-9,12-19H,1-2,5,10-11,20H2,(H2,26,27,28).
What are the key properties of 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid?
6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid has a molecular weight of 409.47 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid is sourced from PubChem (CID 164745604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).