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

C19H13ClF3NO4 — CID 155154141

IUPAC3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid
SMILESCc1nc(-c2cc(COc3ccc(C(F)(F)F)cc3Cl)cc(C(=O)O)c2)co1
InChIInChI=1S/C19H13ClF3NO4/c1-10-24-16(9-27-10)12-4-11(5-13(6-12)18(25)26)8-28-17-3-2-14(7-15(17)20)19(21,22)23/h2-7,9H,8H2,1H3,(H,25,26)
InChIKeyDJKFPYWYYYJTTA-UHFFFAOYSA-N
MW411.76 g/mol
LogP5.60
Rot. Bonds5

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

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid (PubChem CID 155154141) 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-4-yl)benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid
PubChem CID155154141
Molecular FormulaC19H13ClF3NO4
Molecular Weight411.76 g/mol
Exact Mass411.05
IUPAC Name3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid
SMILESCc1nc(-c2cc(COc3ccc(C(F)(F)F)cc3Cl)cc(C(=O)O)c2)co1
InChIInChI=1S/C19H13ClF3NO4/c1-10-24-16(9-27-10)12-4-11(5-13(6-12)18(25)26)8-28-17-3-2-14(7-15(17)20)19(21,22)23/h2-7,9H,8H2,1H3,(H,25,26)
InChIKeyDJKFPYWYYYJTTA-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

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

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Related Compounds

3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
methyl 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-5-yl)benzoate
CID 155145903
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
CID 155154016
(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 155154049
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
CID 24995613
2-chloro-1-[(4-fluorophenyl)methoxy]-4-(trifluoromethyl)benzene
CID 91658261
[4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 155701648
6-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-4-cyanopyridine-2-carboxylic acid
CID 155146083
3-acetyl-5-(chloromethyl)benzonitrile;3-acetyl-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile;2-chloro-4-(trifluoromethyl)phenol
CID 158894386
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-cyclobutylbenzamide
CID 155153809

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid (CID 155154141) is 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid is Cc1nc(-c2cc(COc3ccc(C(F)(F)F)cc3Cl)cc(C(=O)O)c2)co1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid?
The InChIKey is DJKFPYWYYYJTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO4/c1-10-24-16(9-27-10)12-4-11(5-13(6-12)18(25)26)8-28-17-3-2-14(7-15(17)20)19(21,22)23/h2-7,9H,8H2,1H3,(H,25,26).
What are the key properties of 3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-yl)benzoic acid?
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-(2-methyl-1,3-oxazol-4-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-4-yl)benzoic acid is sourced from PubChem (CID 155154141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).