1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate

C52H46F6N2O7 — CID 161247552

IUPAC1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate
SMILESCCc1cc(C(C)(c2ccc(O)c(CC(=O)c3ccc(C(C)=O)cc3)c2)C(F)(F)F)ccc1O.Cc1ccc(-c2nc3cc(C(C)(c4ccc5oc(C)nc5c4)C(F)(F)F)ccc3o2)cc1.O
InChIInChI=1S/C27H25F3O4.C25H19F3N2O2.H2O/c1-4-17-13-21(9-11-23(17)32)26(3,27(28,29)30)22-10-12-24(33)20(14-22)15-25(34)19-7-5-18(6-8-19)16(2)31;1-14-4-6-16(7-5-14)23-30-20-13-18(9-11-22(20)32-23)24(3,25(26,27)28)17-8-10-21-19(12-17)29-15(2)31-21;/h5-14,32-33H,4,15H2,1-3H3;4-13H,1-3H3;1H2
InChIKeyDVYRRAYKJJUKCZ-UHFFFAOYSA-N
MW924.93 g/mol
LogP12.45
Rot. Bonds10

About 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate

1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate (PubChem CID 161247552) has the molecular formula C52H46F6N2O7 and a molecular weight of 924.93 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate.

Molecular Properties

Compound Name1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate
PubChem CID161247552
Molecular FormulaC52H46F6N2O7
Molecular Weight924.93 g/mol
Exact Mass924.32
IUPAC Name1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate
SMILESCCc1cc(C(C)(c2ccc(O)c(CC(=O)c3ccc(C(C)=O)cc3)c2)C(F)(F)F)ccc1O.Cc1ccc(-c2nc3cc(C(C)(c4ccc5oc(C)nc5c4)C(F)(F)F)ccc3o2)cc1.O
InChIInChI=1S/C27H25F3O4.C25H19F3N2O2.H2O/c1-4-17-13-21(9-11-23(17)32)26(3,27(28,29)30)22-10-12-24(33)20(14-22)15-25(34)19-7-5-18(6-8-19)16(2)31;1-14-4-6-16(7-5-14)23-30-20-13-18(9-11-22(20)32-23)24(3,25(26,27)28)17-8-10-21-19(12-17)29-15(2)31-21;/h5-14,32-33H,4,15H2,1-3H3;4-13H,1-3H3;1H2
InChIKeyDVYRRAYKJJUKCZ-UHFFFAOYSA-N
XLogP12.45
TPSA158.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.93
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate with MolForge

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Related Compounds

3-methyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]phenol
CID 58516617
N,N,3-trimethyl-5-[5-[1,1,1-trifluoro-2-(2-methyl-1,3-benzoxazol-5-yl)propan-2-yl]-1,3-benzoxazol-2-yl]aniline
CID 118371946
5-[1,3-dioxo-2-[5-[1,1,1-trifluoro-2-[2-[4-(4-methylbenzoyl)phenyl]-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazol-2-yl]isoindole-5-carbonyl]-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
CID 58443989
5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-2-phenyl-1,3-benzoxazole
CID 144938043
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
N-(4-acetamido-2,5-dihydroxyphenyl)-4-acetylbenzamide;N-(4-acetamido-2,5-dihydroxyphenyl)-4-(1-hydroxyethenyl)benzamide;N-(4-acetamidophenyl)-4-acetylbenzamide;methane;6-methyl-2-(4-methylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 160918560
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832
4-tert-butyl-N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 23733257
N-ethyl-N-(2-hydroxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
CID 25310917
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate?
The IUPAC name of 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate (CID 161247552) is 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate.
What is the SMILES notation for 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate?
The canonical SMILES for 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate is CCc1cc(C(C)(c2ccc(O)c(CC(=O)c3ccc(C(C)=O)cc3)c2)C(F)(F)F)ccc1O.Cc1ccc(-c2nc3cc(C(C)(c4ccc5oc(C)nc5c4)C(F)(F)F)ccc3o2)cc1.O.
What is the InChIKey of 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate?
The InChIKey is DVYRRAYKJJUKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O4.C25H19F3N2O2.H2O/c1-4-17-13-21(9-11-23(17)32)26(3,27(28,29)30)22-10-12-24(33)20(14-22)15-25(34)19-7-5-18(6-8-19)16(2)31;1-14-4-6-16(7-5-14)23-30-20-13-18(9-11-22(20)32-23)24(3,25(26,27)28)17-8-10-21-19(12-17)29-15(2)31-21;/h5-14,32-33H,4,15H2,1-3H3;4-13H,1-3H3;1H2.
What are the key properties of 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate?
1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate has a molecular weight of 924.93 g/mol, XLogP of 12.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-2-[5-[2-(3-ethyl-4-hydroxyphenyl)-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]ethanone;2-methyl-5-[1,1,1-trifluoro-2-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]propan-2-yl]-1,3-benzoxazole;hydrate is sourced from PubChem (CID 161247552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).