4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one

C28H24F6N2O4 — CID 87924206

IUPAC4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one
SMILESCCC(O)(CCC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)nc1C)c1oc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C28H24F6N2O4/c1-4-26(38,23-16(3)36-25(40-23)18-7-11-20(12-8-18)28(32,33)34)14-13-21(37)22-15(2)35-24(39-22)17-5-9-19(10-6-17)27(29,30)31/h5-12,38H,4,13-14H2,1-3H3
InChIKeyCUPXLGYOYYPVNG-UHFFFAOYSA-N
MW566.50 g/mol
LogP7.91
Rot. Bonds8

About 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one

4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one (PubChem CID 87924206) has the molecular formula C28H24F6N2O4 and a molecular weight of 566.50 g/mol. Its IUPAC name is 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one.

Molecular Properties

Compound Name4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one
PubChem CID87924206
Molecular FormulaC28H24F6N2O4
Molecular Weight566.50 g/mol
Exact Mass566.16
IUPAC Name4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one
SMILESCCC(O)(CCC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)nc1C)c1oc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIInChI=1S/C28H24F6N2O4/c1-4-26(38,23-16(3)36-25(40-23)18-7-11-20(12-8-18)28(32,33)34)14-13-21(37)22-15(2)35-24(39-22)17-5-9-19(10-6-17)27(29,30)31/h5-12,38H,4,13-14H2,1-3H3
InChIKeyCUPXLGYOYYPVNG-UHFFFAOYSA-N
XLogP7.91
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one with MolForge

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Related Compounds

ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate
CID 23563116
3-(2,3-dichloro-4-hydroxyphenyl)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]propan-1-one
CID 69169064
5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 2782932
5-(2-bromoethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 174698840
ethyl 5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxylate
CID 2815834
ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
CID 86607970
2-(4-tert-butylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198975
ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 166154766
ethyl 2-(4-fluorophenyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199500
4-(4-bromophenyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 10691278
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfonyl]phenoxy]acetate
CID 69473230
2-methyl-2-[(4-methyl-2-phenyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
CID 120518600

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one?
The IUPAC name of 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one (CID 87924206) is 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one.
What is the SMILES notation for 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one?
The canonical SMILES for 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one is CCC(O)(CCC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)nc1C)c1oc(-c2ccc(C(F)(F)F)cc2)nc1C.
What is the InChIKey of 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one?
The InChIKey is CUPXLGYOYYPVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N2O4/c1-4-26(38,23-16(3)36-25(40-23)18-7-11-20(12-8-18)28(32,33)34)14-13-21(37)22-15(2)35-24(39-22)17-5-9-19(10-6-17)27(29,30)31/h5-12,38H,4,13-14H2,1-3H3.
What are the key properties of 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one?
4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one has a molecular weight of 566.50 g/mol, XLogP of 7.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,4-bis[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]hexan-1-one is sourced from PubChem (CID 87924206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).