2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid

C20H12Cl2F4O4 — CID 19978816

IUPAC2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
SMILESCC(Oc1ccc2cc(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)ccc2c1)C(=O)O
InChIInChI=1S/C20H12Cl2F4O4/c1-9(19(27)28)29-12-4-2-11-7-13(5-3-10(11)6-12)30-18-15(21)8-14(20(24,25)26)17(23)16(18)22/h2-9H,1H3,(H,27,28)
InChIKeyKFWBIECTHBLSIL-UHFFFAOYSA-N
MW463.21 g/mol
LogP6.95
Rot. Bonds5

About 2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid

2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid (PubChem CID 19978816) has the molecular formula C20H12Cl2F4O4 and a molecular weight of 463.21 g/mol. Its IUPAC name is 2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
PubChem CID19978816
Molecular FormulaC20H12Cl2F4O4
Molecular Weight463.21 g/mol
Exact Mass462.00
IUPAC Name2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
SMILESCC(Oc1ccc2cc(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)ccc2c1)C(=O)O
InChIInChI=1S/C20H12Cl2F4O4/c1-9(19(27)28)29-12-4-2-11-7-13(5-3-10(11)6-12)30-18-15(21)8-14(20(24,25)26)17(23)16(18)22/h2-9H,1H3,(H,27,28)
InChIKeyKFWBIECTHBLSIL-UHFFFAOYSA-N
XLogP6.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.21
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
CID 19978808
3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 19995319
azane;2-[4-[2,5-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 171926213
(2R)-2-[3-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 67881161
methyl (2R)-2-[7-[3-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
CID 139632324
2-[4-(2,4-dichloro-6-hydroxyphenoxy)phenoxy]propanoic acid
CID 71391068
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid
CID 88743011
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
2-(4-fluorophenoxy)propanoic acid
CID 3872140
(2S)-2-(3-bromo-4-chlorophenoxy)propanoic acid
CID 138684246

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
The IUPAC name of 2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid (CID 19978816) is 2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid.
What is the SMILES notation for 2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
The canonical SMILES for 2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid is CC(Oc1ccc2cc(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)ccc2c1)C(=O)O.
What is the InChIKey of 2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
The InChIKey is KFWBIECTHBLSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F4O4/c1-9(19(27)28)29-12-4-2-11-7-13(5-3-10(11)6-12)30-18-15(21)8-14(20(24,25)26)17(23)16(18)22/h2-9H,1H3,(H,27,28).
What are the key properties of 2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid has a molecular weight of 463.21 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid is sourced from PubChem (CID 19978816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).