[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium

C29H30FNO5P+ — CID 67714642

IUPAC[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium
SMILESCCc1ccc(C(O)(Cc2ccc(F)cc2)C(C#CC(C)C)(C(=O)O)[P+](=O)OC)nc1-c1ccccc1
InChIInChI=1S/C29H29FNO5P/c1-5-22-13-16-25(31-26(22)23-9-7-6-8-10-23)28(34,19-21-11-14-24(30)15-12-21)29(27(32)33,37(35)36-4)18-17-20(2)3/h6-16,20,34H,5,19H2,1-4H3/p+1
InChIKeyQACKNKZSTBYYTD-UHFFFAOYSA-O
MW522.53 g/mol
LogP5.75
Rot. Bonds9

About [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium

[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium (PubChem CID 67714642) has the molecular formula C29H30FNO5P+ and a molecular weight of 522.53 g/mol. Its IUPAC name is [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium.

Molecular Properties

Compound Name[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium
PubChem CID67714642
Molecular FormulaC29H30FNO5P+
Molecular Weight522.53 g/mol
Exact Mass522.18
IUPAC Name[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium
SMILESCCc1ccc(C(O)(Cc2ccc(F)cc2)C(C#CC(C)C)(C(=O)O)[P+](=O)OC)nc1-c1ccccc1
InChIInChI=1S/C29H29FNO5P/c1-5-22-13-16-25(31-26(22)23-9-7-6-8-10-23)28(34,19-21-11-14-24(30)15-12-21)29(27(32)33,37(35)36-4)18-17-20(2)3/h6-16,20,34H,5,19H2,1-4H3/p+1
InChIKeyQACKNKZSTBYYTD-UHFFFAOYSA-O
XLogP5.75
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.75
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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Launch Full Analysis

Related Compounds

[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-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
CID 67714658
[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
[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium
CID 67714831
[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)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
CID 67720418
[3-carboxy-1-(4-fluorophenyl)-4-hydroxy-6-methyl-4-quinolin-2-ylhept-1-yn-3-yl]-hydroxy-oxophosphanium
CID 67714754
[2-(6-tert-butyl-2-pyridinyl)-3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
CID 67714942
[3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
CID 67714924
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
(2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 138503981

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium?
The IUPAC name of [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium (CID 67714642) is [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium.
What is the SMILES notation for [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium?
The canonical SMILES for [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium is CCc1ccc(C(O)(Cc2ccc(F)cc2)C(C#CC(C)C)(C(=O)O)[P+](=O)OC)nc1-c1ccccc1.
What is the InChIKey of [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium?
The InChIKey is QACKNKZSTBYYTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29FNO5P/c1-5-22-13-16-25(31-26(22)23-9-7-6-8-10-23)28(34,19-21-11-14-24(30)15-12-21)29(27(32)33,37(35)36-4)18-17-20(2)3/h6-16,20,34H,5,19H2,1-4H3/p+1.
What are the key properties of [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium?
[3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium has a molecular weight of 522.53 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylhept-4-yn-3-yl]-methoxy-oxophosphanium is sourced from PubChem (CID 67714642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).