Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane

C₅₅H₄₇Cl₂F₂N₄O₈PS₂ — CID 159838165

About Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane

Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane (PubChem CID 159838165) has the molecular formula C₅₅H₄₇Cl₂F₂N₄O₈PS₂ and a molecular weight of 1096.01 g/mol. Its IUPAC name is bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane.

Molecular Properties

• Compound Name: Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane
• PubChem CID: 159838165
• Molecular Formula: C₅₅H₄₇Cl₂F₂N₄O₈PS₂
• Molecular Weight: 1096.01 g/mol
• Exact Mass: 1094.19
• IUPAC Name: bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane
• SMILES: C.Cc1cc(-c2cccc(F)c2)c(Cl)cc1-n1c(=O)cc(C)c2cc(S(=O)(=O)Cc3ccon3)ccc21.Cc1cc(-c2cccc(F)c2)c(Cl)cc1-n1c(=O)cc(C)c2cc(S(=O)(=O)Cc3ccon3)ccc21.P
• InChI: InChI=1S/2C27H20ClFN2O4S.CH4.H3P/c2*1-16-11-27(32)31(26-14-24(28)23(10-17(26)2)18-4-3-5-19(29)12-18)25-7-6-21(13-22(16)25)36(33,34)15-20-8-9-35-30-20;;/h2*3-14H,15H2,1-2H3;1H4;1H3
• InChIKey: NOIQKHSESSBJTL-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 164.34 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.01
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane?

The IUPAC name of Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane (CID 159838165) is bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane.

What is the SMILES notation for Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane?

The canonical SMILES for Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane is C.Cc1cc(-c2cccc(F)c2)c(Cl)cc1-n1c(=O)cc(C)c2cc(S(=O)(=O)Cc3ccon3)ccc21.Cc1cc(-c2cccc(F)c2)c(Cl)cc1-n1c(=O)cc(C)c2cc(S(=O)(=O)Cc3ccon3)ccc21.P.

What is the InChIKey of Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane?

The InChIKey is NOIQKHSESSBJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H20ClFN2O4S.CH4.H3P/c2*1-16-11-27(32)31(26-14-24(28)23(10-17(26)2)18-4-3-5-19(29)12-18)25-7-6-21(13-22(16)25)36(33,34)15-20-8-9-35-30-20;;/h2*3-14H,15H2,1-2H3;1H4;1H3.

What are the key properties of Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane?

Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane has a molecular weight of 1096.01 g/mol, XLogP of 12.75, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(1-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-4-methyl-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one);methane;phosphane is sourced from PubChem (CID 159838165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159838165 — identifiers, structure, computed properties (public domain)

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