[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium

C24H28FNO5P+ — CID 67714717

IUPAC[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium
SMILESCC(C)C#CC(C(=O)O)([P+](=O)O)C(O)(Cc1ccc(F)cc1)c1cccc(C(C)(C)C)n1
InChIInChI=1S/C24H27FNO5P/c1-16(2)13-14-24(21(27)28,32(30)31)23(29,15-17-9-11-18(25)12-10-17)20-8-6-7-19(26-20)22(3,4)5/h6-12,16,29H,15H2,1-5H3,(H-,27,28,30,31)/p+1
InChIKeyCREAUQPYNDIZLZ-UHFFFAOYSA-O
MW460.46 g/mol
LogP4.17
Rot. Bonds6

About [2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium

[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium (PubChem CID 67714717) has the molecular formula C24H28FNO5P+ and a molecular weight of 460.46 g/mol. Its IUPAC name is [2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium
PubChem CID67714717
Molecular FormulaC24H28FNO5P+
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium
SMILESCC(C)C#CC(C(=O)O)([P+](=O)O)C(O)(Cc1ccc(F)cc1)c1cccc(C(C)(C)C)n1
InChIInChI=1S/C24H27FNO5P/c1-16(2)13-14-24(21(27)28,32(30)31)23(29,15-17-9-11-18(25)12-10-17)20-8-6-7-19(26-20)22(3,4)5/h6-12,16,29H,15H2,1-5H3,(H-,27,28,30,31)/p+1
InChIKeyCREAUQPYNDIZLZ-UHFFFAOYSA-O
XLogP4.17
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium
CID 67715207
[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
CID 67714942
[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium
CID 67714642
[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium
CID 67715039
[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium
CID 67714831
[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
CID 67714658
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
1-(4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 58481762
2-anilino-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 114832037
1-(4-fluorophenyl)-2-phenylpropan-2-ol
CID 53329553
1-(4-fluorophenyl)-2,3,5-trimethylhexan-2-ol
CID 114284823
3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 114834276

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium?
The IUPAC name of [2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium (CID 67714717) is [2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium.
What is the SMILES notation for [2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium?
The canonical SMILES for [2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium is CC(C)C#CC(C(=O)O)([P+](=O)O)C(O)(Cc1ccc(F)cc1)c1cccc(C(C)(C)C)n1.
What is the InChIKey of [2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium?
The InChIKey is CREAUQPYNDIZLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27FNO5P/c1-16(2)13-14-24(21(27)28,32(30)31)23(29,15-17-9-11-18(25)12-10-17)20-8-6-7-19(26-20)22(3,4)5/h6-12,16,29H,15H2,1-5H3,(H-,27,28,30,31)/p+1.
What are the key properties of [2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium?
[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium has a molecular weight of 460.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 67714717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).