2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile

C23H15Cl2F3N2O3 — CID 54066762

IUPAC2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile
SMILESCC(Oc1cccc(Oc2ccc(C(F)(F)F)cn2)c1)C(=O)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H15Cl2F3N2O3/c1-13(22(31)18(11-29)14-5-7-19(24)20(25)9-14)32-16-3-2-4-17(10-16)33-21-8-6-15(12-30-21)23(26,27)28/h2-10,12-13,18H,1H3
InChIKeyMDOARKKBPVXNTJ-UHFFFAOYSA-N
MW495.28 g/mol
LogP6.84
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile

2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile (PubChem CID 54066762) has the molecular formula C23H15Cl2F3N2O3 and a molecular weight of 495.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile
PubChem CID54066762
Molecular FormulaC23H15Cl2F3N2O3
Molecular Weight495.28 g/mol
Exact Mass494.04
IUPAC Name2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile
SMILESCC(Oc1cccc(Oc2ccc(C(F)(F)F)cn2)c1)C(=O)C(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H15Cl2F3N2O3/c1-13(22(31)18(11-29)14-5-7-19(24)20(25)9-14)32-16-3-2-4-17(10-16)33-21-8-6-15(12-30-21)23(26,27)28/h2-10,12-13,18H,1H3
InChIKeyMDOARKKBPVXNTJ-UHFFFAOYSA-N
XLogP6.84
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.28
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile (CID 54066762) is 2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile is CC(Oc1cccc(Oc2ccc(C(F)(F)F)cn2)c1)C(=O)C(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile?
The InChIKey is MDOARKKBPVXNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F3N2O3/c1-13(22(31)18(11-29)14-5-7-19(24)20(25)9-14)32-16-3-2-4-17(10-16)33-21-8-6-15(12-30-21)23(26,27)28/h2-10,12-13,18H,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile?
2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile has a molecular weight of 495.28 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3-oxo-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pentanenitrile is sourced from PubChem (CID 54066762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).