[6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium

C27H28FNO5P+ — CID 67715078

IUPAC[6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium
SMILESCCC(C(O)CC(=O)Oc1c(C2CC2)nc(-c2ccccc2)c(C)c1-c1ccc(F)cc1)[P+](=O)O
InChIInChI=1S/C27H27FNO5P/c1-3-22(35(32)33)21(30)15-23(31)34-27-24(17-11-13-20(28)14-12-17)16(2)25(18-7-5-4-6-8-18)29-26(27)19-9-10-19/h4-8,11-14,19,21-22,30H,3,9-10,15H2,1-2H3/p+1
InChIKeyVCNLMJMOLZGXNF-UHFFFAOYSA-O
MW496.50 g/mol
LogP5.91
Rot. Bonds9

About [6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium

[6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium (PubChem CID 67715078) has the molecular formula C27H28FNO5P+ and a molecular weight of 496.50 g/mol. Its IUPAC name is [6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium
PubChem CID67715078
Molecular FormulaC27H28FNO5P+
Molecular Weight496.50 g/mol
Exact Mass496.17
IUPAC Name[6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium
SMILESCCC(C(O)CC(=O)Oc1c(C2CC2)nc(-c2ccccc2)c(C)c1-c1ccc(F)cc1)[P+](=O)O
InChIInChI=1S/C27H27FNO5P/c1-3-22(35(32)33)21(30)15-23(31)34-27-24(17-11-13-20(28)14-12-17)16(2)25(18-7-5-4-6-8-18)29-26(27)19-9-10-19/h4-8,11-14,19,21-22,30H,3,9-10,15H2,1-2H3/p+1
InChIKeyVCNLMJMOLZGXNF-UHFFFAOYSA-O
XLogP5.91
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 55.91
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-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]methanol
CID 15099515
2-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]-2-[ethyl(hydroxy)phosphoryl]-3-hydroxybutanoic acid
CID 67715077
4-[1-[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]ethyl-hydroxyphosphoryl]-3-hydroxybutanoic acid
CID 21471495
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
ethyl (Z,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 97041195
ethyl 7-[2-cyclobutyl-4-(4-fluorophenyl)quinolin-3-yl]-7-hydroxy-3,5-dioxoheptanoate
CID 142159863
butan-2-yl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 10184138
[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-ethyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]methanol
CID 15099516
ethyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;ethyl (E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate;methane
CID 161429651
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119

Frequently Asked Questions

What is the IUPAC name of [6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium?
The IUPAC name of [6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium (CID 67715078) is [6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium.
What is the SMILES notation for [6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium?
The canonical SMILES for [6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium is CCC(C(O)CC(=O)Oc1c(C2CC2)nc(-c2ccccc2)c(C)c1-c1ccc(F)cc1)[P+](=O)O.
What is the InChIKey of [6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium?
The InChIKey is VCNLMJMOLZGXNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27FNO5P/c1-3-22(35(32)33)21(30)15-23(31)34-27-24(17-11-13-20(28)14-12-17)16(2)25(18-7-5-4-6-8-18)29-26(27)19-9-10-19/h4-8,11-14,19,21-22,30H,3,9-10,15H2,1-2H3/p+1.
What are the key properties of [6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium?
[6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium has a molecular weight of 496.50 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-cyclopropyl-4-(4-fluorophenyl)-5-methyl-6-phenyl-3-pyridinyl]oxy]-4-hydroxy-6-oxohexan-3-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 67715078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).