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

C22H19F2NO3 — CID 158081111

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one
SMILESO=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F
InChIInChI=1S/C22H19F2NO3/c23-22(24)28-21-4-2-1-3-17(21)13-19(27)12-15-5-6-20(18(11-15)14-26)16-7-9-25-10-8-16/h1-11,22,26H,12-14H2
InChIKeyZNRLDEYFGQKKDB-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.20
Rot. Bonds8

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

1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one (PubChem CID 158081111) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one
PubChem CID158081111
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one
SMILESO=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F
InChIInChI=1S/C22H19F2NO3/c23-22(24)28-21-4-2-1-3-17(21)13-19(27)12-15-5-6-20(18(11-15)14-26)16-7-9-25-10-8-16/h1-11,22,26H,12-14H2
InChIKeyZNRLDEYFGQKKDB-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one (CID 158081111) is 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one is O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one?
The InChIKey is ZNRLDEYFGQKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c23-22(24)28-21-4-2-1-3-17(21)13-19(27)12-15-5-6-20(18(11-15)14-26)16-7-9-25-10-8-16/h1-11,22,26H,12-14H2.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one?
1-[2-(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-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one is sourced from PubChem (CID 158081111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).