3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride

C20H11Cl3F4O3 — CID 19995319

IUPAC3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
SMILESO=C(Cl)CCOc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)cc2c1
InChIInChI=1S/C20H11Cl3F4O3/c21-15-9-14(20(25,26)27)18(24)17(23)19(15)30-13-4-2-10-1-3-12(7-11(10)8-13)29-6-5-16(22)28/h1-4,7-9H,5-6H2
InChIKeyDLPGXSOUMLLBHQ-UHFFFAOYSA-N
MW481.66 g/mol
LogP7.63
Rot. Bonds6

About 3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride

3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride (PubChem CID 19995319) has the molecular formula C20H11Cl3F4O3 and a molecular weight of 481.66 g/mol. Its IUPAC name is 3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride.

Molecular Properties

Compound Name3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
PubChem CID19995319
Molecular FormulaC20H11Cl3F4O3
Molecular Weight481.66 g/mol
Exact Mass479.97
IUPAC Name3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
SMILESO=C(Cl)CCOc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)cc2c1
InChIInChI=1S/C20H11Cl3F4O3/c21-15-9-14(20(25,26)27)18(24)17(23)19(15)30-13-4-2-10-1-3-12(7-11(10)8-13)29-6-5-16(22)28/h1-4,7-9H,5-6H2
InChIKeyDLPGXSOUMLLBHQ-UHFFFAOYSA-N
XLogP7.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride?
The IUPAC name of 3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride (CID 19995319) is 3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride.
What is the SMILES notation for 3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride?
The canonical SMILES for 3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride is O=C(Cl)CCOc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)cc2c1.
What is the InChIKey of 3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride?
The InChIKey is DLPGXSOUMLLBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3F4O3/c21-15-9-14(20(25,26)27)18(24)17(23)19(15)30-13-4-2-10-1-3-12(7-11(10)8-13)29-6-5-16(22)28/h1-4,7-9H,5-6H2.
What are the key properties of 3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride?
3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride has a molecular weight of 481.66 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride is sourced from PubChem (CID 19995319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).