methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate

C18H15F3O4 — CID 59407430

IUPACmethyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O4/c1-25-16(23)13-9-7-12(8-10-13)15(22)11-17(24,18(19,20)21)14-5-3-2-4-6-14/h2-10,24H,11H2,1H3
InChIKeyGMKILLNWCMPIBI-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.50
Rot. Bonds5

About methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate

methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate (PubChem CID 59407430) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate
PubChem CID59407430
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O4/c1-25-16(23)13-9-7-12(8-10-13)15(22)11-17(24,18(19,20)21)14-5-3-2-4-6-14/h2-10,24H,11H2,1H3
InChIKeyGMKILLNWCMPIBI-UHFFFAOYSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 53362933
4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one
CID 6611473
N-ethyl-4,4,4-trifluoro-3-hydroxy-3-phenylbutanamide
CID 170020626
methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate
CID 70401384
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
(3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one
CID 1068483
4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one
CID 2842607
(3S)-N-[(2S)-3,3-dimethylbutan-2-yl]-4,4,4-trifluoro-3-hydroxy-3-phenylbutanamide
CID 97339946
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate?
The IUPAC name of methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate (CID 59407430) is methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate.
What is the SMILES notation for methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate?
The canonical SMILES for methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate is COC(=O)c1ccc(C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate?
The InChIKey is GMKILLNWCMPIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4/c1-25-16(23)13-9-7-12(8-10-13)15(22)11-17(24,18(19,20)21)14-5-3-2-4-6-14/h2-10,24H,11H2,1H3.
What are the key properties of methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate?
methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate has a molecular weight of 352.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate is sourced from PubChem (CID 59407430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).