6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one

C21H13ClF3NO2 — CID 3616768

IUPAC6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCC(c2ccccc2)c2cc(Oc3c(F)c(F)nc(F)c3Cl)ccc21
InChIInChI=1S/C21H13ClF3NO2/c22-17-19(18(23)21(25)26-20(17)24)28-12-6-7-14-15(10-12)13(8-9-16(14)27)11-4-2-1-3-5-11/h1-7,10,13H,8-9H2
InChIKeyZOBOUTQIYXRUTD-UHFFFAOYSA-N
MW403.79 g/mol
LogP6.05
Rot. Bonds3

About 6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one

6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 3616768) has the molecular formula C21H13ClF3NO2 and a molecular weight of 403.79 g/mol. Its IUPAC name is 6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID3616768
Molecular FormulaC21H13ClF3NO2
Molecular Weight403.79 g/mol
Exact Mass403.06
IUPAC Name6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCC(c2ccccc2)c2cc(Oc3c(F)c(F)nc(F)c3Cl)ccc21
InChIInChI=1S/C21H13ClF3NO2/c22-17-19(18(23)21(25)26-20(17)24)28-12-6-7-14-15(10-12)13(8-9-16(14)27)11-4-2-1-3-5-11/h1-7,10,13H,8-9H2
InChIKeyZOBOUTQIYXRUTD-UHFFFAOYSA-N
XLogP6.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one (CID 3616768) is 6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one is O=C1CCC(c2ccccc2)c2cc(Oc3c(F)c(F)nc(F)c3Cl)ccc21.
What is the InChIKey of 6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZOBOUTQIYXRUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3NO2/c22-17-19(18(23)21(25)26-20(17)24)28-12-6-7-14-15(10-12)13(8-9-16(14)27)11-4-2-1-3-5-11/h1-7,10,13H,8-9H2.
What are the key properties of 6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one?
6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 403.79 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2,5,6-trifluoro-4-pyridinyl)oxy]-4-phenyl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 3616768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).