3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid

C19H13ClF3NO4 — CID 155146059

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid
SMILESCc1ncc(-c2cc(COc3ccc(C(F)(F)F)cc3Cl)cc(C(=O)O)c2)o1
InChIInChI=1S/C19H13ClF3NO4/c1-10-24-8-17(28-10)12-4-11(5-13(6-12)18(25)26)9-27-16-3-2-14(7-15(16)20)19(21,22)23/h2-8H,9H2,1H3,(H,25,26)
InChIKeyIELFEAKHUNSXNF-UHFFFAOYSA-N
MW411.76 g/mol
LogP5.60
Rot. Bonds5

About 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid (PubChem CID 155146059) has the molecular formula C19H13ClF3NO4 and a molecular weight of 411.76 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid
PubChem CID155146059
Molecular FormulaC19H13ClF3NO4
Molecular Weight411.76 g/mol
Exact Mass411.05
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid
SMILESCc1ncc(-c2cc(COc3ccc(C(F)(F)F)cc3Cl)cc(C(=O)O)c2)o1
InChIInChI=1S/C19H13ClF3NO4/c1-10-24-8-17(28-10)12-4-11(5-13(6-12)18(25)26)9-27-16-3-2-14(7-15(16)20)19(21,22)23/h2-8H,9H2,1H3,(H,25,26)
InChIKeyIELFEAKHUNSXNF-UHFFFAOYSA-N
XLogP5.60
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.76
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid (CID 155146059) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid is Cc1ncc(-c2cc(COc3ccc(C(F)(F)F)cc3Cl)cc(C(=O)O)c2)o1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid?
The InChIKey is IELFEAKHUNSXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO4/c1-10-24-8-17(28-10)12-4-11(5-13(6-12)18(25)26)9-27-16-3-2-14(7-15(16)20)19(21,22)23/h2-8H,9H2,1H3,(H,25,26).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid has a molecular weight of 411.76 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoic acid is sourced from PubChem (CID 155146059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).