[difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane

C24H27F3NO3PS — CID 142820889

IUPAC[difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane
SMILESCC.CCCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(C(F)(F)P)n1
InChIInChI=1S/C22H21F3NO3PS.C2H6/c1-3-12-29-19-13-18(14-6-10-17(11-7-14)31(2,27)28)20(21(26-19)22(24,25)30)15-4-8-16(23)9-5-15;1-2/h4-11,13H,3,12,30H2,1-2H3;1-2H3
InChIKeyOWOMBAZSVCIVOX-UHFFFAOYSA-N
MW497.52 g/mol
LogP6.70
Rot. Bonds7

About [difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane

[difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane (PubChem CID 142820889) has the molecular formula C24H27F3NO3PS and a molecular weight of 497.52 g/mol. Its IUPAC name is [difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane.

Molecular Properties

Compound Name[difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane
PubChem CID142820889
Molecular FormulaC24H27F3NO3PS
Molecular Weight497.52 g/mol
Exact Mass497.14
IUPAC Name[difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane
SMILESCC.CCCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(C(F)(F)P)n1
InChIInChI=1S/C22H21F3NO3PS.C2H6/c1-3-12-29-19-13-18(14-6-10-17(11-7-14)31(2,27)28)20(21(26-19)22(24,25)30)15-4-8-16(23)9-5-15;1-2/h4-11,13H,3,12,30H2,1-2H3;1-2H3
InChIKeyOWOMBAZSVCIVOX-UHFFFAOYSA-N
XLogP6.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane?
The IUPAC name of [difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane (CID 142820889) is [difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane.
What is the SMILES notation for [difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane?
The canonical SMILES for [difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane is CC.CCCOc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(C(F)(F)P)n1.
What is the InChIKey of [difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane?
The InChIKey is OWOMBAZSVCIVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3NO3PS.C2H6/c1-3-12-29-19-13-18(14-6-10-17(11-7-14)31(2,27)28)20(21(26-19)22(24,25)30)15-4-8-16(23)9-5-15;1-2/h4-11,13H,3,12,30H2,1-2H3;1-2H3.
What are the key properties of [difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane?
[difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane has a molecular weight of 497.52 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane is sourced from PubChem (CID 142820889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).