2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid

C18H13ClF4O4 — CID 19807765

IUPAC2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid
SMILESO=C(O)COC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C18H13ClF4O4/c19-13-5-10(18(21,22)23)6-14(20)17(13)27-11-3-1-9-2-4-15(12(9)7-11)26-8-16(24)25/h1,3,5-7,15H,2,4,8H2,(H,24,25)
InChIKeyVVYXUDLGBSXMTC-UHFFFAOYSA-N
MW404.74 g/mol
LogP5.38
Rot. Bonds5

About 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid

2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid (PubChem CID 19807765) has the molecular formula C18H13ClF4O4 and a molecular weight of 404.74 g/mol. Its IUPAC name is 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid
PubChem CID19807765
Molecular FormulaC18H13ClF4O4
Molecular Weight404.74 g/mol
Exact Mass404.04
IUPAC Name2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid
SMILESO=C(O)COC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C18H13ClF4O4/c19-13-5-10(18(21,22)23)6-14(20)17(13)27-11-3-1-9-2-4-15(12(9)7-11)26-8-16(24)25/h1,3,5-7,15H,2,4,8H2,(H,24,25)
InChIKeyVVYXUDLGBSXMTC-UHFFFAOYSA-N
XLogP5.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.74
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid with MolForge

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Related Compounds

(4-Chloro-9-hydroxy-9-trifluoromethyl-9h-fluoren-2-yloxy)-acetic acid methyl ester
CID 59492703
2-{4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenoxy}propanoic acid
CID 12906017
Methyl 3-(2'-chloro-4'-trifluoromethylphenoxy)-benzoxyacetate
CID 13090689
2-[[7-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-naphthalenyl]oxy]propanoic acid
CID 13630687
2-[4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenoxy]acetic acid
CID 14030466
Ethyl 2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
CID 14520301
(2R)-2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
CID 18610843
(RS)-6-(2-chloro-6-fluoro-4-trifluoromethylphenoxy)indan-1-ol
CID 19807756
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 19807760
(2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid
CID 19807762
ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate
CID 19807763
2-[5-[2,6-Dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid
CID 19809673

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid (CID 19807765) is 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid is O=C(O)COC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid?
The InChIKey is VVYXUDLGBSXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4O4/c19-13-5-10(18(21,22)23)6-14(20)17(13)27-11-3-1-9-2-4-15(12(9)7-11)26-8-16(24)25/h1,3,5-7,15H,2,4,8H2,(H,24,25).
What are the key properties of 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid?
2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid has a molecular weight of 404.74 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid is sourced from PubChem (CID 19807765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).