[3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium

C28H32FNO5P+ — CID 67721150

IUPAC[3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
SMILESCCC(C(=O)Oc1c(-c2ccc(F)cc2C)cc(-c2ccccc2)nc1C(C)C)(C(C)O)[P+](=O)OC
InChIInChI=1S/C28H32FNO5P/c1-7-28(19(5)31,36(33)34-6)27(32)35-26-23(22-14-13-21(29)15-18(22)4)16-24(30-25(26)17(2)3)20-11-9-8-10-12-20/h8-17,19,31H,7H2,1-6H3/q+1
InChIKeyOZZMNFUFFMKESW-UHFFFAOYSA-N
MW512.54 g/mol
LogP6.81
Rot. Bonds9

About [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium

[3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium (PubChem CID 67721150) has the molecular formula C28H32FNO5P+ and a molecular weight of 512.54 g/mol. Its IUPAC name is [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium.

Molecular Properties

Compound Name[3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
PubChem CID67721150
Molecular FormulaC28H32FNO5P+
Molecular Weight512.54 g/mol
Exact Mass512.20
IUPAC Name[3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
SMILESCCC(C(=O)Oc1c(-c2ccc(F)cc2C)cc(-c2ccccc2)nc1C(C)C)(C(C)O)[P+](=O)OC
InChIInChI=1S/C28H32FNO5P/c1-7-28(19(5)31,36(33)34-6)27(32)35-26-23(22-14-13-21(29)15-18(22)4)16-24(30-25(26)17(2)3)20-11-9-8-10-12-20/h8-17,19,31H,7H2,1-6H3/q+1
InChIKeyOZZMNFUFFMKESW-UHFFFAOYSA-N
XLogP6.81
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?
The IUPAC name of [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium (CID 67721150) is [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium.
What is the SMILES notation for [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?
The canonical SMILES for [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium is CCC(C(=O)Oc1c(-c2ccc(F)cc2C)cc(-c2ccccc2)nc1C(C)C)(C(C)O)[P+](=O)OC.
What is the InChIKey of [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?
The InChIKey is OZZMNFUFFMKESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO5P/c1-7-28(19(5)31,36(33)34-6)27(32)35-26-23(22-14-13-21(29)15-18(22)4)16-24(30-25(26)17(2)3)20-11-9-8-10-12-20/h8-17,19,31H,7H2,1-6H3/q+1.
What are the key properties of [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?
[3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium has a molecular weight of 512.54 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-fluoro-2-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]oxycarbonyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium is sourced from PubChem (CID 67721150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).