2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole

C24H20F6NO2P — CID 23234978

IUPAC2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole
SMILESCOP1(c2ccccc2)(c2ccccc2)OC(c2ccc(C)cc2)=NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H20F6NO2P/c1-17-13-15-18(16-14-17)21-31-22(23(25,26)27,24(28,29)30)34(32-2,33-21,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,1-2H3
InChIKeyQGXQCJBFYCLOJZ-UHFFFAOYSA-N
MW499.39 g/mol
LogP6.27
Rot. Bonds4

About 2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole

2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole (PubChem CID 23234978) has the molecular formula C24H20F6NO2P and a molecular weight of 499.39 g/mol. Its IUPAC name is 2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole.

Molecular Properties

Compound Name2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole
PubChem CID23234978
Molecular FormulaC24H20F6NO2P
Molecular Weight499.39 g/mol
Exact Mass499.11
IUPAC Name2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole
SMILESCOP1(c2ccccc2)(c2ccccc2)OC(c2ccc(C)cc2)=NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H20F6NO2P/c1-17-13-15-18(16-14-17)21-31-22(23(25,26)27,24(28,29)30)34(32-2,33-21,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,1-2H3
InChIKeyQGXQCJBFYCLOJZ-UHFFFAOYSA-N
XLogP6.27
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis[chloro(difluoro)methyl]-2,2,2-trimethoxy-5-phenyl-1,4,2λ5-oxazaphosphole
CID 12689509
3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole
CID 23417115
2,6-bis(4-methylphenyl)-4,4-bis(trifluoromethyl)-1H-1,3,5-triazine
CID 12520988
bromo(trifluoro)methane;toluene
CID 162166956
4-[dimethyl-(4-methylphenyl)silyl]-N-methyl-N-phenylaniline
CID 23593074
benzene;bis(1,4-xylene)
CID 159472747
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
(4R)-2-(4-methylphenyl)-4-phenyl-4-(trifluoromethyl)-[1,3,5]oxadiazino[3,4-a]benzimidazole
CID 156704673
[4-(4-methylphenyl)phenyl]-triphenylsilane
CID 123512514
4,4-dimethyl-2-[2-(4-methylphenyl)phenyl]-5H-1,3-oxazole
CID 688301
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole?
The IUPAC name of 2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole (CID 23234978) is 2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole.
What is the SMILES notation for 2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole?
The canonical SMILES for 2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole is COP1(c2ccccc2)(c2ccccc2)OC(c2ccc(C)cc2)=NC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole?
The InChIKey is QGXQCJBFYCLOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6NO2P/c1-17-13-15-18(16-14-17)21-31-22(23(25,26)27,24(28,29)30)34(32-2,33-21,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16H,1-2H3.
What are the key properties of 2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole?
2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole has a molecular weight of 499.39 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(4-methylphenyl)-2,2-diphenyl-3,3-bis(trifluoromethyl)-1,4,2λ5-oxazaphosphole is sourced from PubChem (CID 23234978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).