(4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one

C24H24F3NO4 — CID 59300688

IUPAC(4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
SMILESCC(=O)C[C@@H](c1ccc(OCc2ccc(C(C)C)c(OC(F)(F)F)c2)cc1)c1ccon1
InChIInChI=1S/C24H24F3NO4/c1-15(2)20-9-4-17(13-23(20)32-24(25,26)27)14-30-19-7-5-18(6-8-19)21(12-16(3)29)22-10-11-31-28-22/h4-11,13,15,21H,12,14H2,1-3H3/t21-/m0/s1
InChIKeyMFNYVRKQOQKOII-NRFANRHFSA-N
MW447.45 g/mol
LogP6.39
Rot. Bonds9

About (4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one

(4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one (PubChem CID 59300688) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is (4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name(4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
PubChem CID59300688
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name(4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
SMILESCC(=O)C[C@@H](c1ccc(OCc2ccc(C(C)C)c(OC(F)(F)F)c2)cc1)c1ccon1
InChIInChI=1S/C24H24F3NO4/c1-15(2)20-9-4-17(13-23(20)32-24(25,26)27)14-30-19-7-5-18(6-8-19)21(12-16(3)29)22-10-11-31-28-22/h4-11,13,15,21H,12,14H2,1-3H3/t21-/m0/s1
InChIKeyMFNYVRKQOQKOII-NRFANRHFSA-N
XLogP6.39
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 71122302
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 162128873
(3S)-3-[4-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 144624243
2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[4-(5,5-dimethylcyclopenten-1-yl)-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid;ethyl (3S)-3-[4-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 159570118
3-[4-[(8,8-diethyl-5,5-dimethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332531
(3S)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[[4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 143640523
(3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 24897890
3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332600
methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 59300676
(4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 158746231
(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 59300678

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one?
The IUPAC name of (4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one (CID 59300688) is (4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one.
What is the SMILES notation for (4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one?
The canonical SMILES for (4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one is CC(=O)C[C@@H](c1ccc(OCc2ccc(C(C)C)c(OC(F)(F)F)c2)cc1)c1ccon1.
What is the InChIKey of (4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one?
The InChIKey is MFNYVRKQOQKOII-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-15(2)20-9-4-17(13-23(20)32-24(25,26)27)14-30-19-7-5-18(6-8-19)21(12-16(3)29)22-10-11-31-28-22/h4-11,13,15,21H,12,14H2,1-3H3/t21-/m0/s1.
What are the key properties of (4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one?
(4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one has a molecular weight of 447.45 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one is sourced from PubChem (CID 59300688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).