5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid

C25H32NO4PS — CID 147794757

IUPAC5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid
SMILESO=P(O)(O)CCCCCc1ccc(OCCCCCc2ccccc2)c(-c2cccs2)n1
InChIInChI=1S/C25H32NO4PS/c27-31(28,29)19-9-3-7-14-22-16-17-23(25(26-22)24-15-10-20-32-24)30-18-8-2-6-13-21-11-4-1-5-12-21/h1,4-5,10-12,15-17,20H,2-3,6-9,13-14,18-19H2,(H2,27,28,29)
InChIKeyHKILFNITOQTFEI-UHFFFAOYSA-N
MW473.58 g/mol
LogP6.49
Rot. Bonds14

About 5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid

5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid (PubChem CID 147794757) has the molecular formula C25H32NO4PS and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid.

Molecular Properties

Compound Name5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid
PubChem CID147794757
Molecular FormulaC25H32NO4PS
Molecular Weight473.58 g/mol
Exact Mass473.18
IUPAC Name5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid
SMILESO=P(O)(O)CCCCCc1ccc(OCCCCCc2ccccc2)c(-c2cccs2)n1
InChIInChI=1S/C25H32NO4PS/c27-31(28,29)19-9-3-7-14-22-16-17-23(25(26-22)24-15-10-20-32-24)30-18-8-2-6-13-21-11-4-1-5-12-21/h1,4-5,10-12,15-17,20H,2-3,6-9,13-14,18-19H2,(H2,27,28,29)
InChIKeyHKILFNITOQTFEI-UHFFFAOYSA-N
XLogP6.49
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid?
The IUPAC name of 5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid (CID 147794757) is 5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid.
What is the SMILES notation for 5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid?
The canonical SMILES for 5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid is O=P(O)(O)CCCCCc1ccc(OCCCCCc2ccccc2)c(-c2cccs2)n1.
What is the InChIKey of 5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid?
The InChIKey is HKILFNITOQTFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NO4PS/c27-31(28,29)19-9-3-7-14-22-16-17-23(25(26-22)24-15-10-20-32-24)30-18-8-2-6-13-21-11-4-1-5-12-21/h1,4-5,10-12,15-17,20H,2-3,6-9,13-14,18-19H2,(H2,27,28,29).
What are the key properties of 5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid?
5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid has a molecular weight of 473.58 g/mol, XLogP of 6.49, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-phenylpentoxy)-6-thiophen-2-yl-2-pyridinyl]pentylphosphonic acid is sourced from PubChem (CID 147794757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).