2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid

C17H12ClF3O4 — CID 143206756

IUPAC2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid
SMILESCc1cc(C(=O)c2cc(Cl)ccc2OCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3O4/c1-9-4-10(6-11(5-9)17(19,20)21)16(24)13-7-12(18)2-3-14(13)25-8-15(22)23/h2-7H,8H2,1H3,(H,22,23)
InChIKeySSBIIPLIXMVGSW-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.36
Rot. Bonds5

About 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid

2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid (PubChem CID 143206756) has the molecular formula C17H12ClF3O4 and a molecular weight of 372.73 g/mol. Its IUPAC name is 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid
PubChem CID143206756
Molecular FormulaC17H12ClF3O4
Molecular Weight372.73 g/mol
Exact Mass372.04
IUPAC Name2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid
SMILESCc1cc(C(=O)c2cc(Cl)ccc2OCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C17H12ClF3O4/c1-9-4-10(6-11(5-9)17(19,20)21)16(24)13-7-12(18)2-3-14(13)25-8-15(22)23/h2-7H,8H2,1H3,(H,22,23)
InChIKeySSBIIPLIXMVGSW-UHFFFAOYSA-N
XLogP4.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid (CID 143206756) is 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid is Cc1cc(C(=O)c2cc(Cl)ccc2OCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid?
The InChIKey is SSBIIPLIXMVGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O4/c1-9-4-10(6-11(5-9)17(19,20)21)16(24)13-7-12(18)2-3-14(13)25-8-15(22)23/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid?
2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid has a molecular weight of 372.73 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[3-methyl-5-(trifluoromethyl)benzoyl]phenoxy]acetic acid is sourced from PubChem (CID 143206756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).