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

C29H27NO4S — CID 147923950

IUPAC1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCS(=O)(=O)c1ccc(-c2ccccc2OCc2ccc(CC(=O)CCc3cccnc3)cc2)cc1
InChIInChI=1S/C29H27NO4S/c1-35(32,33)27-16-13-25(14-17-27)28-6-2-3-7-29(28)34-21-24-10-8-22(9-11-24)19-26(31)15-12-23-5-4-18-30-20-23/h2-11,13-14,16-18,20H,12,15,19,21H2,1H3
InChIKeyIIOJUDXTAHNAOK-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.48
Rot. Bonds10

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

1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 147923950) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID147923950
Molecular FormulaC29H27NO4S
Molecular Weight485.61 g/mol
Exact Mass485.17
IUPAC Name1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCS(=O)(=O)c1ccc(-c2ccccc2OCc2ccc(CC(=O)CCc3cccnc3)cc2)cc1
InChIInChI=1S/C29H27NO4S/c1-35(32,33)27-16-13-25(14-17-27)28-6-2-3-7-29(28)34-21-24-10-8-22(9-11-24)19-26(31)15-12-23-5-4-18-30-20-23/h2-11,13-14,16-18,20H,12,15,19,21H2,1H3
InChIKeyIIOJUDXTAHNAOK-UHFFFAOYSA-N
XLogP5.48
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-hydroxy-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 158616278
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147492426
1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942
1-[4-[(2-bromo-3-fluorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 148635975
N-[2-[(2S)-2-hydroxypropoxy]phenyl]-4-(2-oxo-4-pyridin-3-ylbutyl)benzenesulfonamide
CID 165042728
11-(2-phenylphenoxy)-1-pyridin-3-ylundecan-3-one
CID 147752746
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
N-methyl-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-phenylbenzenesulfonamide
CID 153188468
1-[4-[(2-phenylphenyl)sulfinylmethyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 160725556
N-methyl-4-(2-oxo-4-pyridin-3-ylbutyl)-N-(2-phenylphenyl)benzamide
CID 159838586

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 147923950) is 1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one is CS(=O)(=O)c1ccc(-c2ccccc2OCc2ccc(CC(=O)CCc3cccnc3)cc2)cc1.
What is the InChIKey of 1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is IIOJUDXTAHNAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-35(32,33)27-16-13-25(14-17-27)28-6-2-3-7-29(28)34-21-24-10-8-22(9-11-24)19-26(31)15-12-23-5-4-18-30-20-23/h2-11,13-14,16-18,20H,12,15,19,21H2,1H3.
What are the key properties of 1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 485.61 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-methylsulfonylphenyl)phenoxy]methyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 147923950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).