[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium

C27H30FNO5P+ — CID 67714831

IUPAC[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium
SMILESCO[P+](=O)C(CCC(C)C)(C(=O)O)C(O)(Cc1ccc(F)cc1)c1cccc(-c2ccccc2)n1
InChIInChI=1S/C27H29FNO5P/c1-19(2)16-17-27(25(30)31,35(33)34-3)26(32,18-20-12-14-22(28)15-13-20)24-11-7-10-23(29-24)21-8-5-4-6-9-21/h4-15,19,32H,16-18H2,1-3H3/p+1
InChIKeyDFEVVGNPQROFRS-UHFFFAOYSA-O
MW498.51 g/mol
LogP5.97
Rot. Bonds11

About [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium

[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium (PubChem CID 67714831) has the molecular formula C27H30FNO5P+ and a molecular weight of 498.51 g/mol. Its IUPAC name is [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium.

Molecular Properties

Compound Name[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium
PubChem CID67714831
Molecular FormulaC27H30FNO5P+
Molecular Weight498.51 g/mol
Exact Mass498.18
IUPAC Name[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium
SMILESCO[P+](=O)C(CCC(C)C)(C(=O)O)C(O)(Cc1ccc(F)cc1)c1cccc(-c2ccccc2)n1
InChIInChI=1S/C27H29FNO5P/c1-19(2)16-17-27(25(30)31,35(33)34-3)26(32,18-20-12-14-22(28)15-13-20)24-11-7-10-23(29-24)21-8-5-4-6-9-21/h4-15,19,32H,16-18H2,1-3H3/p+1
InChIKeyDFEVVGNPQROFRS-UHFFFAOYSA-O
XLogP5.97
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-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-2-(5-ethyl-6-phenyl-2-pyridinyl)-1-(4-fluorophenyl)-2-hydroxy-6-methylheptan-3-yl]-hydroxy-oxophosphanium
CID 67714658
[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-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
CID 67714924
[3-carboxy-2-[4-(4-fluorophenyl)-5-methyl-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
CID 67720418
[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-[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-1-(4-fluorophenyl)-2-(6-phenyl-4-propan-2-yl-3-pyridinyl)pent-1-en-3-yl]-methoxy-oxophosphanium
CID 67715277
2,2-dimethyl-4-[(6-phenyl-2-pyridinyl)oxy]pentanoic acid
CID 70535624
1-(4-fluorophenyl)-2-phenylpropan-2-ol
CID 53329553

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium?
The IUPAC name of [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium (CID 67714831) is [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium.
What is the SMILES notation for [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium?
The canonical SMILES for [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium is CO[P+](=O)C(CCC(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-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium?
The InChIKey is DFEVVGNPQROFRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29FNO5P/c1-19(2)16-17-27(25(30)31,35(33)34-3)26(32,18-20-12-14-22(28)15-13-20)24-11-7-10-23(29-24)21-8-5-4-6-9-21/h4-15,19,32H,16-18H2,1-3H3/p+1.
What are the key properties of [3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium?
[3-carboxy-1-(4-fluorophenyl)-2-hydroxy-6-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium has a molecular weight of 498.51 g/mol, XLogP of 5.97, 11 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-methyl-2-(6-phenyl-2-pyridinyl)heptan-3-yl]-methoxy-oxophosphanium is sourced from PubChem (CID 67714831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).