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

C28H25NO3 — CID 158616278

IUPAC1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(COc2ccc(O)cc2-c2ccccc2)cc1
InChIInChI=1S/C28H25NO3/c30-25(13-12-22-5-4-16-29-19-22)17-21-8-10-23(11-9-21)20-32-28-15-14-26(31)18-27(28)24-6-2-1-3-7-24/h1-11,14-16,18-19,31H,12-13,17,20H2
InChIKeyHXKUZEXLNWMRHL-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.78
Rot. Bonds9

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

1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 158616278) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID158616278
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESO=C(CCc1cccnc1)Cc1ccc(COc2ccc(O)cc2-c2ccccc2)cc1
InChIInChI=1S/C28H25NO3/c30-25(13-12-22-5-4-16-29-19-22)17-21-8-10-23(11-9-21)20-32-28-15-14-26(31)18-27(28)24-6-2-1-3-7-24/h1-11,14-16,18-19,31H,12-13,17,20H2
InChIKeyHXKUZEXLNWMRHL-UHFFFAOYSA-N
XLogP5.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147923950
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147492426
1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 148635975
1-[4-[[2-bromo-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147934548
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one
CID 147752746
4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
CID 161445651
N-methyl-4-(2-oxo-4-pyridin-3-ylbutyl)-N-(2-phenylphenyl)benzamide
CID 159838586
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 158616278) is 1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one is O=C(CCc1cccnc1)Cc1ccc(COc2ccc(O)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is HXKUZEXLNWMRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c30-25(13-12-22-5-4-16-29-19-22)17-21-8-10-23(11-9-21)20-32-28-15-14-26(31)18-27(28)24-6-2-1-3-7-24/h1-11,14-16,18-19,31H,12-13,17,20H2.
What are the key properties of 1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 423.51 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 158616278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).