1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one

C22H17F2NO2 — CID 147265734

IUPAC1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)OCc1cnccc1-2)c1c(F)cccc1F
InChIInChI=1S/C22H17F2NO2/c1-13(22-18(23)3-2-4-19(22)24)9-20(26)14-5-6-17-16-7-8-25-11-15(16)12-27-21(17)10-14/h2-8,10-11,13H,9,12H2,1H3
InChIKeyCPLCVTIYORFLHP-UHFFFAOYSA-N
MW365.38 g/mol
LogP5.30
Rot. Bonds4

About 1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one

1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one (PubChem CID 147265734) has the molecular formula C22H17F2NO2 and a molecular weight of 365.38 g/mol. Its IUPAC name is 1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one
PubChem CID147265734
Molecular FormulaC22H17F2NO2
Molecular Weight365.38 g/mol
Exact Mass365.12
IUPAC Name1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one
SMILESCC(CC(=O)c1ccc2c(c1)OCc1cnccc1-2)c1c(F)cccc1F
InChIInChI=1S/C22H17F2NO2/c1-13(22-18(23)3-2-4-19(22)24)9-20(26)14-5-6-17-16-7-8-25-11-15(16)12-27-21(17)10-14/h2-8,10-11,13H,9,12H2,1H3
InChIKeyCPLCVTIYORFLHP-UHFFFAOYSA-N
XLogP5.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one?
The IUPAC name of 1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one (CID 147265734) is 1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one.
What is the SMILES notation for 1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one?
The canonical SMILES for 1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one is CC(CC(=O)c1ccc2c(c1)OCc1cnccc1-2)c1c(F)cccc1F.
What is the InChIKey of 1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one?
The InChIKey is CPLCVTIYORFLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO2/c1-13(22-18(23)3-2-4-19(22)24)9-20(26)14-5-6-17-16-7-8-25-11-15(16)12-27-21(17)10-14/h2-8,10-11,13H,9,12H2,1H3.
What are the key properties of 1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one?
1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one has a molecular weight of 365.38 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5H-chromeno[3,4-c]pyridin-8-yl)-3-(2,6-difluorophenyl)butan-1-one is sourced from PubChem (CID 147265734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).