[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate

C28H24F6O6 — CID 126486227

IUPAC[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate
SMILESCOc1ccc(-c2ccc(OC(=O)c3ccc(C(C)=O)cc3)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C28H24F6O6/c1-15(35)16-5-7-17(8-6-16)24(36)40-23-12-10-19(14-21(23)26(3,38)28(32,33)34)18-9-11-22(39-4)20(13-18)25(2,37)27(29,30)31/h5-14,37-38H,1-4H3
InChIKeyZFUIRQXUJAVKEO-UHFFFAOYSA-N
MW570.48 g/mol
LogP6.32
Rot. Bonds7

About [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate

[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate (PubChem CID 126486227) has the molecular formula C28H24F6O6 and a molecular weight of 570.48 g/mol. Its IUPAC name is [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate.

Molecular Properties

Compound Name[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate
PubChem CID126486227
Molecular FormulaC28H24F6O6
Molecular Weight570.48 g/mol
Exact Mass570.15
IUPAC Name[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate
SMILESCOc1ccc(-c2ccc(OC(=O)c3ccc(C(C)=O)cc3)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C28H24F6O6/c1-15(35)16-5-7-17(8-6-16)24(36)40-23-12-10-19(14-21(23)26(3,38)28(32,33)34)18-9-11-22(39-4)20(13-18)25(2,37)27(29,30)31/h5-14,37-38H,1-4H3
InChIKeyZFUIRQXUJAVKEO-UHFFFAOYSA-N
XLogP6.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.48
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate with MolForge

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Related Compounds

[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate
CID 54218261
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
[4-[4-(2-methylbutan-2-yloxy)-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl] benzoate
CID 89142252
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
[2-fluoro-4-(4-fluorophenyl)phenyl] 4-methoxybenzoate
CID 89057008
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid
CID 102584485
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
1-[4-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]ethanone
CID 60893124
3-hydroxy-4-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228622

Frequently Asked Questions

What is the IUPAC name of [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate?
The IUPAC name of [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate (CID 126486227) is [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate.
What is the SMILES notation for [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate?
The canonical SMILES for [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate is COc1ccc(-c2ccc(OC(=O)c3ccc(C(C)=O)cc3)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F.
What is the InChIKey of [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate?
The InChIKey is ZFUIRQXUJAVKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6O6/c1-15(35)16-5-7-17(8-6-16)24(36)40-23-12-10-19(14-21(23)26(3,38)28(32,33)34)18-9-11-22(39-4)20(13-18)25(2,37)27(29,30)31/h5-14,37-38H,1-4H3.
What are the key properties of [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate?
[4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate has a molecular weight of 570.48 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methoxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 4-acetylbenzoate is sourced from PubChem (CID 126486227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).