[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium

C23H26FNO5P+ — CID 67715207

IUPAC[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-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)n1
InChIInChI=1S/C23H25FNO5P/c1-15(2)12-13-23(21(26)27,31(29)30)22(28,14-17-8-10-18(24)11-9-17)20-7-5-6-19(25-20)16(3)4/h5-11,15-16,28H,14H2,1-4H3,(H-,26,27,29,30)/p+1
InChIKeyGEPSXVIUIGJWQS-UHFFFAOYSA-O
MW446.44 g/mol
LogP3.99
Rot. Bonds7

About [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium

[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium (PubChem CID 67715207) has the molecular formula C23H26FNO5P+ and a molecular weight of 446.44 g/mol. Its IUPAC name is [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium
PubChem CID67715207
Molecular FormulaC23H26FNO5P+
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-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)n1
InChIInChI=1S/C23H25FNO5P/c1-15(2)12-13-23(21(26)27,31(29)30)22(28,14-17-8-10-18(24)11-9-17)20-7-5-6-19(25-20)16(3)4/h5-11,15-16,28H,14H2,1-4H3,(H-,26,27,29,30)/p+1
InChIKeyGEPSXVIUIGJWQS-UHFFFAOYSA-O
XLogP3.99
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.99
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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Launch Full Analysis

Related Compounds

[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-hydroxy-oxophosphanium
CID 67714717
[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium
CID 67714642
[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
CID 67714942
[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)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium
CID 67714754
[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
2-(tert-butylamino)-1-(6-propan-2-yl-2-pyridinyl)ethane-1,1-diol
CID 156508537
1-(4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 58481762
2-anilino-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 114832037
(4-fluorophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592381

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium?
The IUPAC name of [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) is [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium.
What is the SMILES notation for [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium?
The canonical SMILES for [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-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)n1.
What is the InChIKey of [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium?
The InChIKey is GEPSXVIUIGJWQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25FNO5P/c1-15(2)12-13-23(21(26)27,31(29)30)22(28,14-17-8-10-18(24)11-9-17)20-7-5-6-19(25-20)16(3)4/h5-11,15-16,28H,14H2,1-4H3,(H-,26,27,29,30)/p+1.
What are the key properties of [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium?
[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium has a molecular weight of 446.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-propan-2-yl-2-pyridinyl)hept-4-yn-3-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 67715207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).