2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid

C21H17ClF3NO5 — CID 23540680

IUPAC2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCCOCc1coc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H17ClF3NO5/c1-2-29-10-15-11-30-19(26-15)16-9-14(22)6-7-17(16)31-18(20(27)28)12-4-3-5-13(8-12)21(23,24)25/h3-9,11,18H,2,10H2,1H3,(H,27,28)
InChIKeyKYUMRCDSYCEVSB-UHFFFAOYSA-N
MW455.82 g/mol
LogP5.76
Rot. Bonds8

About 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid

2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 23540680) has the molecular formula C21H17ClF3NO5 and a molecular weight of 455.82 g/mol. Its IUPAC name is 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID23540680
Molecular FormulaC21H17ClF3NO5
Molecular Weight455.82 g/mol
Exact Mass455.07
IUPAC Name2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCCOCc1coc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H17ClF3NO5/c1-2-29-10-15-11-30-19(26-15)16-9-14(22)6-7-17(16)31-18(20(27)28)12-4-3-5-13(8-12)21(23,24)25/h3-9,11,18H,2,10H2,1H3,(H,27,28)
InChIKeyKYUMRCDSYCEVSB-UHFFFAOYSA-N
XLogP5.76
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

(2R)-2-[4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]phenoxy]propanoic acid
CID 137640612
(2S)-2-[4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]phenoxy]propanoic acid
CID 137653711
2-((3-((2-(3-Chloro-4-fluorophenyl)oxazol-4-yl)methoxy)benzyl)(methoxycarbonyl)amino)acetic acid
CID 46888992
3-(4-((2-(3-Chlorophenyl)oxazol-4-yl)methoxy)phenyl)propanoic acid
CID 122184685
2-[4-[[4-[(2-Phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]phenoxy]propanoic acid
CID 137637905
Benzyl 2-(2-benzyloxy-3-chloro-phenyl)oxazole-4-carboxylate
CID 46201426
2-[[2-(4-Chlorophenyl)-4-oxazolyl]methoxy]-2-methylpropionic acid
CID 14801708
(4Z)-2-(5-Chloro-2-methoxyphenyl)-4-{[(4-fluorophenyl)amino]methylidene}-4,5-dihydro-1,3-oxazol-5-one
CID 4436148
2-[4-[3-[4-[(2-Phenyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-3-yl]phenoxy]propanoic acid
CID 137655003
2-[4-[3-[4-[[2-(2,6-Dichlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]pentan-3-yl]phenoxy]propanoic acid
CID 137656728
(S)-3-{2-chloro-4-[2-(4-fluoro-3-methyl-phenyl)-5-methyl-oxazol-4-ylmethoxy]-phenyl}-2-ethoxy-propionic acid
CID 10253066
2-[4-[[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11591087

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 23540680) is 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is CCOCc1coc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is KYUMRCDSYCEVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO5/c1-2-29-10-15-11-30-19(26-15)16-9-14(22)6-7-17(16)31-18(20(27)28)12-4-3-5-13(8-12)21(23,24)25/h3-9,11,18H,2,10H2,1H3,(H,27,28).
What are the key properties of 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 455.82 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 23540680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).