1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid

C44H38F6N2O8 — CID 159887897

IUPAC1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid
SMILESCc1cc(C(=O)CCc2noc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1O.Cc1cc(C(=O)CCc2noc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1OCC(=O)O
InChIInChI=1S/C23H20F3NO5.C21H18F3NO3/c1-13-11-16(5-10-20(13)31-12-21(29)30)19(28)9-8-18-14(2)22(32-27-18)15-3-6-17(7-4-15)23(24,25)26;1-12-11-15(5-9-18(12)26)19(27)10-8-17-13(2)20(28-25-17)14-3-6-16(7-4-14)21(22,23)24/h3-7,10-11H,8-9,12H2,1-2H3,(H,29,30);3-7,9,11,26H,8,10H2,1-2H3
InChIKeyNUJFSFIKJKZBJH-UHFFFAOYSA-N
MW836.78 g/mol
LogP10.75
Rot. Bonds13

About 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid

1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid (PubChem CID 159887897) has the molecular formula C44H38F6N2O8 and a molecular weight of 836.78 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid
PubChem CID159887897
Molecular FormulaC44H38F6N2O8
Molecular Weight836.78 g/mol
Exact Mass836.25
IUPAC Name1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid
SMILESCc1cc(C(=O)CCc2noc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1O.Cc1cc(C(=O)CCc2noc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1OCC(=O)O
InChIInChI=1S/C23H20F3NO5.C21H18F3NO3/c1-13-11-16(5-10-20(13)31-12-21(29)30)19(28)9-8-18-14(2)22(32-27-18)15-3-6-17(7-4-15)23(24,25)26;1-12-11-15(5-9-18(12)26)19(27)10-8-17-13(2)20(28-25-17)14-3-6-16(7-4-14)21(22,23)24/h3-7,10-11H,8-9,12H2,1-2H3,(H,29,30);3-7,9,11,26H,8,10H2,1-2H3
InChIKeyNUJFSFIKJKZBJH-UHFFFAOYSA-N
XLogP10.75
TPSA152.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.78
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid with MolForge

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Related Compounds

methyl 2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetate
CID 69445289
2-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]acetic acid
CID 71044220
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
ethyl 3-[4-(2-hydroxy-2,2-diphenylacetyl)oxy-3-methylphenyl]-2-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-3-oxopropanoate
CID 69444556
2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 52911588
1-(4-hydroxy-3-methylphenyl)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
CID 66884347
4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 23137152
2-[2-methyl-4-[3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 67418251
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid
CID 71464601
2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950433
2-[2-methyl-4-[1-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethoxy]phenoxy]acetic acid
CID 10161080

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid?
The IUPAC name of 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid (CID 159887897) is 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid.
What is the SMILES notation for 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid?
The canonical SMILES for 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid is Cc1cc(C(=O)CCc2noc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1O.Cc1cc(C(=O)CCc2noc(-c3ccc(C(F)(F)F)cc3)c2C)ccc1OCC(=O)O.
What is the InChIKey of 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid?
The InChIKey is NUJFSFIKJKZBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO5.C21H18F3NO3/c1-13-11-16(5-10-20(13)31-12-21(29)30)19(28)9-8-18-14(2)22(32-27-18)15-3-6-17(7-4-15)23(24,25)26;1-12-11-15(5-9-18(12)26)19(27)10-8-17-13(2)20(28-25-17)14-3-6-16(7-4-14)21(22,23)24/h3-7,10-11H,8-9,12H2,1-2H3,(H,29,30);3-7,9,11,26H,8,10H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid?
1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid has a molecular weight of 836.78 g/mol, XLogP of 10.75, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylphenyl)-3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propan-1-one;2-[2-methyl-4-[3-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]propanoyl]phenoxy]acetic acid is sourced from PubChem (CID 159887897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).