2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid

C20H14ClF3O4 — CID 68773985

IUPAC2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
SMILESCC(Oc1ccc2ccccc2c1Oc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C20H14ClF3O4/c1-11(19(25)26)27-17-8-6-12-4-2-3-5-14(12)18(17)28-16-9-7-13(10-15(16)21)20(22,23)24/h2-11H,1H3,(H,25,26)
InChIKeyLHEXBTVDSFEFIF-UHFFFAOYSA-N
MW410.78 g/mol
LogP6.16
Rot. Bonds5

About 2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid

2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid (PubChem CID 68773985) has the molecular formula C20H14ClF3O4 and a molecular weight of 410.78 g/mol. Its IUPAC name is 2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
PubChem CID68773985
Molecular FormulaC20H14ClF3O4
Molecular Weight410.78 g/mol
Exact Mass410.05
IUPAC Name2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
SMILESCC(Oc1ccc2ccccc2c1Oc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIInChI=1S/C20H14ClF3O4/c1-11(19(25)26)27-17-8-6-12-4-2-3-5-14(12)18(17)28-16-9-7-13(10-15(16)21)20(22,23)24/h2-11H,1H3,(H,25,26)
InChIKeyLHEXBTVDSFEFIF-UHFFFAOYSA-N
XLogP6.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.78
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid
CID 15022509
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
2-(4-tert-butyl-2-chlorophenoxy)propanoic acid
CID 54793047
2-(2-chloronaphthalen-1-yl)oxypropanoic acid
CID 154144429
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
(2R)-2-(1-iodonaphthalen-2-yl)oxypropanoic acid
CID 25272767
2-[2-fluoro-5-(trifluoromethyl)phenoxy]propanoic acid
CID 152752658
2-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid
CID 21280017
1-[2-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 20571965

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
The IUPAC name of 2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid (CID 68773985) is 2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid.
What is the SMILES notation for 2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
The canonical SMILES for 2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid is CC(Oc1ccc2ccccc2c1Oc1ccc(C(F)(F)F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
The InChIKey is LHEXBTVDSFEFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3O4/c1-11(19(25)26)27-17-8-6-12-4-2-3-5-14(12)18(17)28-16-9-7-13(10-15(16)21)20(22,23)24/h2-11H,1H3,(H,25,26).
What are the key properties of 2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid has a molecular weight of 410.78 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid is sourced from PubChem (CID 68773985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).