1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone

C31H30F6O4 — CID 58543749

IUPAC1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCCc1ccc(Cc2ccc(CC(=O)c3ccc(C(C)=O)cc3)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C31H30F6O4/c1-5-21-8-6-19(15-25(21)28(3,40)30(32,33)34)14-20-7-9-24(26(16-20)29(4,41)31(35,36)37)17-27(39)23-12-10-22(11-13-23)18(2)38/h6-13,15-16,40-41H,5,14,17H2,1-4H3
InChIKeyISFDYHCPOHEXSR-UHFFFAOYSA-N
MW580.57 g/mol
LogP7.01
Rot. Bonds9

About 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone

1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone (PubChem CID 58543749) has the molecular formula C31H30F6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone
PubChem CID58543749
Molecular FormulaC31H30F6O4
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC Name1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone
SMILESCCc1ccc(Cc2ccc(CC(=O)c3ccc(C(C)=O)cc3)c(C(C)(O)C(F)(F)F)c2)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C31H30F6O4/c1-5-21-8-6-19(15-25(21)28(3,40)30(32,33)34)14-20-7-9-24(26(16-20)29(4,41)31(35,36)37)17-27(39)23-12-10-22(11-13-23)18(2)38/h6-13,15-16,40-41H,5,14,17H2,1-4H3
InChIKeyISFDYHCPOHEXSR-UHFFFAOYSA-N
XLogP7.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone with MolForge

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Related Compounds

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7-Oxo-15-Hydroxydehydroabietic Acid
CID 14017925
4-Hydroxysapriparaquinone
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18-Nor-4,15-dihydroxyabieta-8,11,13-trien-7-one
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2-Hydroxy-1,2,3-triphenyl-1-propanone
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CID 9911419
4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
CID 9949645
4-(3-Ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
CID 9950957
4-(5,5,8,8-Tetramethyl-3-propyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
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4-[(1E)-3-(3,4-Diethylphenyl)-3-oxo-1-propen-1-yl]benzoic acid
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3-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
CID 10473090

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone?
The IUPAC name of 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone (CID 58543749) is 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone is CCc1ccc(Cc2ccc(CC(=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 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone?
The InChIKey is ISFDYHCPOHEXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6O4/c1-5-21-8-6-19(15-25(21)28(3,40)30(32,33)34)14-20-7-9-24(26(16-20)29(4,41)31(35,36)37)17-27(39)23-12-10-22(11-13-23)18(2)38/h6-13,15-16,40-41H,5,14,17H2,1-4H3.
What are the key properties of 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone?
1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone has a molecular weight of 580.57 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-2-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 58543749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).