(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C27H22F3NO4 — CID 59300623

IUPAC(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc([C@@H](CC(=O)O)c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)no1
InChIInChI=1S/C27H22F3NO4/c1-17-13-25(31-35-17)24(15-26(32)33)20-7-11-23(12-8-20)34-16-18-3-2-4-21(14-18)19-5-9-22(10-6-19)27(28,29)30/h2-14,24H,15-16H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyBIMUUNNNUSQYOB-DEOSSOPVSA-N
MW481.47 g/mol
LogP6.85
Rot. Bonds8

About (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 59300623) has the molecular formula C27H22F3NO4 and a molecular weight of 481.47 g/mol. Its IUPAC name is (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID59300623
Molecular FormulaC27H22F3NO4
Molecular Weight481.47 g/mol
Exact Mass481.15
IUPAC Name(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc([C@@H](CC(=O)O)c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)no1
InChIInChI=1S/C27H22F3NO4/c1-17-13-25(31-35-17)24(15-26(32)33)20-7-11-23(12-8-20)34-16-18-3-2-4-21(14-18)19-5-9-22(10-6-19)27(28,29)30/h2-14,24H,15-16H2,1H3,(H,32,33)/t24-/m0/s1
InChIKeyBIMUUNNNUSQYOB-DEOSSOPVSA-N
XLogP6.85
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(3R)-3-(1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 24897466
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427
4-hydroxyimino-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 173064196
(3S)-4-amino-6-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 162584447
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
CID 59218543
1-methyl-5-[1-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butyl]-1,2,4-triazole
CID 143338459
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 58990641
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 59300623) is (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is Cc1cc([C@@H](CC(=O)O)c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)no1.
What is the InChIKey of (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is BIMUUNNNUSQYOB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22F3NO4/c1-17-13-25(31-35-17)24(15-26(32)33)20-7-11-23(12-8-20)34-16-18-3-2-4-21(14-18)19-5-9-22(10-6-19)27(28,29)30/h2-14,24H,15-16H2,1H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
(3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 481.47 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-methyl-1,2-oxazol-3-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59300623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).