2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole

C23H16ClF4NO2 — CID 123864669

IUPAC2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1COC(c2c(F)cccc2Cl)=N1
InChIInChI=1S/C23H16ClF4NO2/c1-13-11-15(14-5-8-16(9-6-14)31-23(26,27)28)7-10-17(13)20-12-30-22(29-20)21-18(24)3-2-4-19(21)25/h2-11,20H,12H2,1H3
InChIKeyNRDINZSNESSDMZ-UHFFFAOYSA-N
MW449.83 g/mol
LogP6.87
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole

2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 123864669) has the molecular formula C23H16ClF4NO2 and a molecular weight of 449.83 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID123864669
Molecular FormulaC23H16ClF4NO2
Molecular Weight449.83 g/mol
Exact Mass449.08
IUPAC Name2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1COC(c2c(F)cccc2Cl)=N1
InChIInChI=1S/C23H16ClF4NO2/c1-13-11-15(14-5-8-16(9-6-14)31-23(26,27)28)7-10-17(13)20-12-30-22(29-20)21-18(24)3-2-4-19(21)25/h2-11,20H,12H2,1H3
InChIKeyNRDINZSNESSDMZ-UHFFFAOYSA-N
XLogP6.87
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.83
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069409
4-[4-[4-[chloro(difluoro)methoxy]phenyl]phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 15278890
2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;2-(2,6-difluorophenyl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-thiazole
CID 158518278
(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 147993167
(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 159478693
4-(3,4-dichlorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853281
4-[4-(4-chlorophenoxy)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 71739475
1-chloro-3-fluoro-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 164895087
2-(2,6-difluorophenyl)-4-[2-ethoxy-4-[6-(1,1,2-trifluoroethoxy)-3-pyridinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 18755920
2-(2,6-difluorophenyl)-4-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007837
[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate
CID 22087383
4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenethiol
CID 15452320

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 123864669) is 2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1C1COC(c2c(F)cccc2Cl)=N1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is NRDINZSNESSDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4NO2/c1-13-11-15(14-5-8-16(9-6-14)31-23(26,27)28)7-10-17(13)20-12-30-22(29-20)21-18(24)3-2-4-19(21)25/h2-11,20H,12H2,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 449.83 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 123864669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).