[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium

C28H28FNO5P+ — CID 67715039

IUPAC[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium
SMILESCO[P+](=O)C(C#CC(C)(C)C)(C(=O)O)C(O)(Cc1ccc(F)cc1)c1cccc(-c2ccccc2)n1
InChIInChI=1S/C28H27FNO5P/c1-26(2,3)17-18-28(25(31)32,36(34)35-4)27(33,19-20-13-15-22(29)16-14-20)24-12-8-11-23(30-24)21-9-6-5-7-10-21/h5-16,33H,19H2,1-4H3/p+1
InChIKeyIKMGREQMBLWTSM-UHFFFAOYSA-O
MW508.51 g/mol
LogP5.58
Rot. Bonds8

About [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium

[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium (PubChem CID 67715039) has the molecular formula C28H28FNO5P+ and a molecular weight of 508.51 g/mol. Its IUPAC name is [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium.

Molecular Properties

Compound Name[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium
PubChem CID67715039
Molecular FormulaC28H28FNO5P+
Molecular Weight508.51 g/mol
Exact Mass508.17
IUPAC Name[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium
SMILESCO[P+](=O)C(C#CC(C)(C)C)(C(=O)O)C(O)(Cc1ccc(F)cc1)c1cccc(-c2ccccc2)n1
InChIInChI=1S/C28H27FNO5P/c1-26(2,3)17-18-28(25(31)32,36(34)35-4)27(33,19-20-13-15-22(29)16-14-20)24-12-8-11-23(30-24)21-9-6-5-7-10-21/h5-16,33H,19H2,1-4H3/p+1
InChIKeyIKMGREQMBLWTSM-UHFFFAOYSA-O
XLogP5.58
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-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-methylhept-4-yn-3-yl]-methoxy-oxophosphanium
CID 67714642
[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-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-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium
CID 67715023
[3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
CID 67714924
2-anilino-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 114832037
[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
CID 67714658
(2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 138503981
[3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium
CID 67714754
[3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
CID 67720418

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium?
The IUPAC name of [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium (CID 67715039) is [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium.
What is the SMILES notation for [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium?
The canonical SMILES for [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium is CO[P+](=O)C(C#CC(C)(C)C)(C(=O)O)C(O)(Cc1ccc(F)cc1)c1cccc(-c2ccccc2)n1.
What is the InChIKey of [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium?
The InChIKey is IKMGREQMBLWTSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27FNO5P/c1-26(2,3)17-18-28(25(31)32,36(34)35-4)27(33,19-20-13-15-22(29)16-14-20)24-12-8-11-23(30-24)21-9-6-5-7-10-21/h5-16,33H,19H2,1-4H3/p+1.
What are the key properties of [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium?
[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium has a molecular weight of 508.51 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6,6-dimethyl-2-(6-phenyl-2-pyridinyl)hept-4-yn-3-yl]-methoxy-oxophosphanium is sourced from PubChem (CID 67715039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).