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

C20H12Cl2F4O4 — CID 19978808

IUPAC3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
SMILESO=C(O)CCOc1ccc2cc(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)ccc2c1
InChIInChI=1S/C20H12Cl2F4O4/c21-15-9-14(20(24,25)26)18(23)17(22)19(15)30-13-4-2-10-7-12(3-1-11(10)8-13)29-6-5-16(27)28/h1-4,7-9H,5-6H2,(H,27,28)
InChIKeyQGYIMILRBBMRCE-UHFFFAOYSA-N
MW463.21 g/mol
LogP6.95
Rot. Bonds6

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

3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid (PubChem CID 19978808) has the molecular formula C20H12Cl2F4O4 and a molecular weight of 463.21 g/mol. Its IUPAC name is 3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
PubChem CID19978808
Molecular FormulaC20H12Cl2F4O4
Molecular Weight463.21 g/mol
Exact Mass462.00
IUPAC Name3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid
SMILESO=C(O)CCOc1ccc2cc(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)ccc2c1
InChIInChI=1S/C20H12Cl2F4O4/c21-15-9-14(20(24,25)26)18(23)17(22)19(15)30-13-4-2-10-7-12(3-1-11(10)8-13)29-6-5-16(27)28/h1-4,7-9H,5-6H2,(H,27,28)
InChIKeyQGYIMILRBBMRCE-UHFFFAOYSA-N
XLogP6.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
The IUPAC name of 3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid (CID 19978808) is 3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
The canonical SMILES for 3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid is O=C(O)CCOc1ccc2cc(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)ccc2c1.
What is the InChIKey of 3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
The InChIKey is QGYIMILRBBMRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F4O4/c21-15-9-14(20(24,25)26)18(23)17(22)19(15)30-13-4-2-10-7-12(3-1-11(10)8-13)29-6-5-16(27)28/h1-4,7-9H,5-6H2,(H,27,28).
What are the key properties of 3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid?
3-[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, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoic acid is sourced from PubChem (CID 19978808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).