tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate

C23H25F3O4 — CID 125468725

IUPACtert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate
SMILESCCC[C@H](C(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H25F3O4/c1-5-6-19(15-7-9-17(10-8-15)21(28)30-22(2,3)4)20(27)16-11-13-18(14-12-16)29-23(24,25)26/h7-14,19H,5-6H2,1-4H3/t19-/m0/s1
InChIKeyCDCTXISDUFTNCF-IBGZPJMESA-N
MW422.44 g/mol
LogP6.31
Rot. Bonds7

About tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate

tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate (PubChem CID 125468725) has the molecular formula C23H25F3O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate
PubChem CID125468725
Molecular FormulaC23H25F3O4
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Nametert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate
SMILESCCC[C@H](C(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H25F3O4/c1-5-6-19(15-7-9-17(10-8-15)21(28)30-22(2,3)4)20(27)16-11-13-18(14-12-16)29-23(24,25)26/h7-14,19H,5-6H2,1-4H3/t19-/m0/s1
InChIKeyCDCTXISDUFTNCF-IBGZPJMESA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
tert-butyl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentanoate
CID 152566620
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
2-phenyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 4845915
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate
CID 58349469
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 131742365
1-[4-(trifluoromethoxy)phenyl]butylhydrazine
CID 105282256
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate?
The IUPAC name of tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate (CID 125468725) is tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate?
The canonical SMILES for tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate is CCC[C@H](C(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate?
The InChIKey is CDCTXISDUFTNCF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25F3O4/c1-5-6-19(15-7-9-17(10-8-15)21(28)30-22(2,3)4)20(27)16-11-13-18(14-12-16)29-23(24,25)26/h7-14,19H,5-6H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate?
tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate has a molecular weight of 422.44 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate is sourced from PubChem (CID 125468725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).