2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone

C24H20F3NO2 — CID 118283700

IUPAC2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone
SMILESCCOc1ccc(C(=O)Cc2ccc(-c3ccc(C=C(F)F)cc3)cn2)c(C)c1F
InChIInChI=1S/C24H20F3NO2/c1-3-30-22-11-10-20(15(2)24(22)27)21(29)13-19-9-8-18(14-28-19)17-6-4-16(5-7-17)12-23(25)26/h4-12,14H,3,13H2,1-2H3
InChIKeyQWJOSHABMOTSLB-UHFFFAOYSA-N
MW411.42 g/mol
LogP6.26
Rot. Bonds7

About 2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone

2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone (PubChem CID 118283700) has the molecular formula C24H20F3NO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone
PubChem CID118283700
Molecular FormulaC24H20F3NO2
Molecular Weight411.42 g/mol
Exact Mass411.14
IUPAC Name2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone
SMILESCCOc1ccc(C(=O)Cc2ccc(-c3ccc(C=C(F)F)cc3)cn2)c(C)c1F
InChIInChI=1S/C24H20F3NO2/c1-3-30-22-11-10-20(15(2)24(22)27)21(29)13-19-9-8-18(14-28-19)17-6-4-16(5-7-17)12-23(25)26/h4-12,14H,3,13H2,1-2H3
InChIKeyQWJOSHABMOTSLB-UHFFFAOYSA-N
XLogP6.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone (CID 118283700) is 2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone is CCOc1ccc(C(=O)Cc2ccc(-c3ccc(C=C(F)F)cc3)cn2)c(C)c1F.
What is the InChIKey of 2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone?
The InChIKey is QWJOSHABMOTSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO2/c1-3-30-22-11-10-20(15(2)24(22)27)21(29)13-19-9-8-18(14-28-19)17-6-4-16(5-7-17)12-23(25)26/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone?
2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone has a molecular weight of 411.42 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2,2-difluoroethenyl)phenyl]-2-pyridinyl]-1-(4-ethoxy-3-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 118283700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).