1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one

C22H19F2NO3 — CID 148829384

IUPAC1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one
SMILESO=C(Cc1cccc(OC(F)F)c1)Cc1ccc(-c2ccncc2)c(CO)c1
InChIInChI=1S/C22H19F2NO3/c23-22(24)28-20-3-1-2-15(13-20)11-19(27)12-16-4-5-21(18(10-16)14-26)17-6-8-25-9-7-17/h1-10,13,22,26H,11-12,14H2
InChIKeyOTJHJMZUCNUCAK-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.20
Rot. Bonds8

About 1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one

1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one (PubChem CID 148829384) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one
PubChem CID148829384
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one
SMILESO=C(Cc1cccc(OC(F)F)c1)Cc1ccc(-c2ccncc2)c(CO)c1
InChIInChI=1S/C22H19F2NO3/c23-22(24)28-20-3-1-2-15(13-20)11-19(27)12-16-4-5-21(18(10-16)14-26)17-6-8-25-9-7-17/h1-10,13,22,26H,11-12,14H2
InChIKeyOTJHJMZUCNUCAK-UHFFFAOYSA-N
XLogP4.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-Fluoro-4-methoxyphenyl)-1-(pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 25033731
4-{2-(2-Carboxy-ethyl)-3-[6-(3'-fluoro-5-pyridin-4-yl-biphenyl-3-yloxy)-hexyl]-phenoxy}-butyric acid
CID 25191879
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
4''-(6-Methoxypyridin-3-yl)biphenyl-3-ol
CID 46887511
(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 155528372
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 155565379
(R)-3-(4-(3-(4-ethyl-2-(pyridin-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11235859
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
3-(4-((R)-3-(4-ethyl-2-(pyridin-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439626
3-(2-methyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 44439633
(3S)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid
CID 57705806
(3S)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid
CID 57706227

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one?
The IUPAC name of 1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one (CID 148829384) is 1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one?
The canonical SMILES for 1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one is O=C(Cc1cccc(OC(F)F)c1)Cc1ccc(-c2ccncc2)c(CO)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one?
The InChIKey is OTJHJMZUCNUCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c23-22(24)28-20-3-1-2-15(13-20)11-19(27)12-16-4-5-21(18(10-16)14-26)17-6-8-25-9-7-17/h1-10,13,22,26H,11-12,14H2.
What are the key properties of 1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one?
1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one has a molecular weight of 383.39 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one is sourced from PubChem (CID 148829384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).