3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one

C28H19F2NO2 — CID 51001890

IUPAC3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one
SMILESO=C1C(c2cccnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCc3ccccc3)cc21
InChIInChI=1S/C28H19F2NO2/c29-21-13-20(14-22(30)15-21)26-24-9-8-23(33-12-10-18-5-2-1-3-6-18)16-25(24)28(32)27(26)19-7-4-11-31-17-19/h1-9,11,13-17H,10,12H2
InChIKeyZKCBRBOLPMPGPT-UHFFFAOYSA-N
MW439.46 g/mol
LogP6.14
Rot. Bonds6

About 3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one

3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one (PubChem CID 51001890) has the molecular formula C28H19F2NO2 and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one
PubChem CID51001890
Molecular FormulaC28H19F2NO2
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one
SMILESO=C1C(c2cccnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCc3ccccc3)cc21
InChIInChI=1S/C28H19F2NO2/c29-21-13-20(14-22(30)15-21)26-24-9-8-23(33-12-10-18-5-2-1-3-6-18)16-25(24)28(32)27(26)19-7-4-11-31-17-19/h1-9,11,13-17H,10,12H2
InChIKeyZKCBRBOLPMPGPT-UHFFFAOYSA-N
XLogP6.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one (CID 51001890) is 3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one is O=C1C(c2cccnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCc3ccccc3)cc21.
What is the InChIKey of 3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one?
The InChIKey is ZKCBRBOLPMPGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2NO2/c29-21-13-20(14-22(30)15-21)26-24-9-8-23(33-12-10-18-5-2-1-3-6-18)16-25(24)28(32)27(26)19-7-4-11-31-17-19/h1-9,11,13-17H,10,12H2.
What are the key properties of 3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one?
3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one has a molecular weight of 439.46 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-6-(2-phenylethoxy)-2-pyridin-3-ylinden-1-one is sourced from PubChem (CID 51001890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).