2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane

C23H18F4O2 — CID 89217523

IUPAC2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane
SMILESCc1ccc(-c2ccc(OC(F)(F)c3c(C)cc(C4CO4)c(F)c3F)cc2)cc1
InChIInChI=1S/C23H18F4O2/c1-13-3-5-15(6-4-13)16-7-9-17(10-8-16)29-23(26,27)20-14(2)11-18(19-12-28-19)21(24)22(20)25/h3-11,19H,12H2,1-2H3
InChIKeyXOCAPNSUCRKNKM-UHFFFAOYSA-N
MW402.39 g/mol
LogP6.45
Rot. Bonds5

About 2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane

2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane (PubChem CID 89217523) has the molecular formula C23H18F4O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane.

Molecular Properties

Compound Name2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane
PubChem CID89217523
Molecular FormulaC23H18F4O2
Molecular Weight402.39 g/mol
Exact Mass402.12
IUPAC Name2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane
SMILESCc1ccc(-c2ccc(OC(F)(F)c3c(C)cc(C4CO4)c(F)c3F)cc2)cc1
InChIInChI=1S/C23H18F4O2/c1-13-3-5-15(6-4-13)16-7-9-17(10-8-16)29-23(26,27)20-14(2)11-18(19-12-28-19)21(24)22(20)25/h3-11,19H,12H2,1-2H3
InChIKeyXOCAPNSUCRKNKM-UHFFFAOYSA-N
XLogP6.45
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-difluoro-5-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethyl]phenyl]oxirane
CID 89217521
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-methylbenzene
CID 21138534
2-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-1,3-dimethyl-5-(4-methylphenyl)benzene;ethane
CID 143209927
6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3,8-trifluoro-2-methylnaphthalene
CID 58755953
2-[[4-[4-[[2,6-difluoro-4-(4-methylphenyl)phenyl]-difluoromethoxy]phenyl]sulfonylphenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 143238943
4-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-2-fluoro-1-methylbenzene
CID 21353267
2-(2,3-difluoro-5-methylphenyl)oxirane
CID 88927926
6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-2-methyl-1-(trifluoromethyl)naphthalene
CID 58755986
2-(3,5-difluoro-4-methylphenyl)-6-[difluoro-(2,4,6-trimethylphenyl)methoxy]naphthalene
CID 58755996
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane
CID 122577270
2-[4-[4-[difluoro-[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3,5-dimethylphenyl]-5-methyloxane
CID 58756010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane?
The IUPAC name of 2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane (CID 89217523) is 2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane.
What is the SMILES notation for 2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane?
The canonical SMILES for 2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane is Cc1ccc(-c2ccc(OC(F)(F)c3c(C)cc(C4CO4)c(F)c3F)cc2)cc1.
What is the InChIKey of 2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane?
The InChIKey is XOCAPNSUCRKNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4O2/c1-13-3-5-15(6-4-13)16-7-9-17(10-8-16)29-23(26,27)20-14(2)11-18(19-12-28-19)21(24)22(20)25/h3-11,19H,12H2,1-2H3.
What are the key properties of 2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane?
2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane has a molecular weight of 402.39 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[4-(4-methylphenyl)phenoxy]methyl]-2,3-difluoro-5-methylphenyl]oxirane is sourced from PubChem (CID 89217523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).