(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

C22H20F3NO5 — CID 71122302

IUPAC(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESCCc1cc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C22H20F3NO5/c1-2-15-11-14(3-8-20(15)31-22(23,24)25)13-29-17-6-4-16(5-7-17)18(12-21(27)28)19-9-10-30-26-19/h3-11,18H,2,12-13H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyDXIGGVWAXUPCLS-SFHVURJKSA-N
MW435.40 g/mol
LogP5.32
Rot. Bonds9

About (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (PubChem CID 71122302) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
PubChem CID71122302
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Name(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
SMILESCCc1cc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C22H20F3NO5/c1-2-15-11-14(3-8-20(15)31-22(23,24)25)13-29-17-6-4-16(5-7-17)18(12-21(27)28)19-9-10-30-26-19/h3-11,18H,2,12-13H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyDXIGGVWAXUPCLS-SFHVURJKSA-N
XLogP5.32
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-(1,2-oxazol-3-yl)-4-[4-[[4-propan-2-yl-3-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
CID 59300688
(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
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-[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
(3S)-3-[4-[[2-methyl-5-(4-methylphenyl)furan-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 24897890
(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
(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
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
3-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 67332600
(3S)-3-[4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 59300678
(3S)-3-[4-[(1-benzylindazol-4-yl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 75201965

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (CID 71122302) is (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is CCc1cc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)ccc1OC(F)(F)F.
What is the InChIKey of (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
The InChIKey is DXIGGVWAXUPCLS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20F3NO5/c1-2-15-11-14(3-8-20(15)31-22(23,24)25)13-29-17-6-4-16(5-7-17)18(12-21(27)28)19-9-10-30-26-19/h3-11,18H,2,12-13H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?
(3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid has a molecular weight of 435.40 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-ethyl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 71122302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).