1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one

C22H20ClNO2 — CID 147492426

IUPAC1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(COc2ccccc2Cl)cc1
InChIInChI=1S/C22H20ClNO2/c23-21-5-1-2-6-22(21)26-16-19-9-7-17(8-10-19)14-20(25)12-11-18-4-3-13-24-15-18/h1-10,13,15H,11-12,14,16H2
InChIKeyFFUHCNJXQANBSO-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.06
Rot. Bonds8

About 1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 147492426) has the molecular formula C22H20ClNO2 and a molecular weight of 365.86 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID147492426
Molecular FormulaC22H20ClNO2
Molecular Weight365.86 g/mol
Exact Mass365.12
IUPAC Name1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(COc2ccccc2Cl)cc1
InChIInChI=1S/C22H20ClNO2/c23-21-5-1-2-6-22(21)26-16-19-9-7-17(8-10-19)14-20(25)12-11-18-4-3-13-24-15-18/h1-10,13,15H,11-12,14,16H2
InChIKeyFFUHCNJXQANBSO-UHFFFAOYSA-N
XLogP5.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827
1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 148635975
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147923950
1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147934548
1-(3-chloro-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 103042840
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-pyridin-3-ylbutan-2-one
CID 161404684
1-(2-chlorophenyl)-3-pyridin-3-ylpropan-1-one
CID 105081413
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
2-[(4-chlorophenyl)methoxy]-N-(2-pyridin-3-ylethyl)benzamide
CID 39559750
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893
N-[2-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-oxo-4-pyridin-3-ylbutyl)benzenesulfonamide
CID 165042728

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 147492426) is 1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(COc2ccccc2Cl)cc1.
What is the InChIKey of 1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is FFUHCNJXQANBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2/c23-21-5-1-2-6-22(21)26-16-19-9-7-17(8-10-19)14-20(25)12-11-18-4-3-13-24-15-18/h1-10,13,15H,11-12,14,16H2.
What are the key properties of 1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 365.86 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 147492426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).