(1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C26H30O4S — CID 160638676

IUPAC(1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2ccccc2c1-c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C26H30O4S/c1-17-14-20-11-7-8-13-22(20)24(23(17)25(18(2)27)30-26(3,4)5)21-12-9-10-19(15-21)16-31(6,28)29/h7-15,25H,16H2,1-6H3/t25-/m1/s1
InChIKeyWIIDDECOLMZBKS-RUZDIDTESA-N
MW438.59 g/mol
LogP5.81
Rot. Bonds6

About (1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 160638676) has the molecular formula C26H30O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is (1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID160638676
Molecular FormulaC26H30O4S
Molecular Weight438.59 g/mol
Exact Mass438.19
IUPAC Name(1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2ccccc2c1-c1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C26H30O4S/c1-17-14-20-11-7-8-13-22(20)24(23(17)25(18(2)27)30-26(3,4)5)21-12-9-10-19(15-21)16-31(6,28)29/h7-15,25H,16H2,1-6H3/t25-/m1/s1
InChIKeyWIIDDECOLMZBKS-RUZDIDTESA-N
XLogP5.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77404970
(1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158219891
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid
CID 56601913
ethyl 2-[1-(cyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123410601
2-[1-(4-chlorophenyl)-3-methyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87279263
(2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 147922499
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-spiro[2.5]oct-6-en-6-ylnaphthalen-2-yl)acetic acid
CID 56601716
(2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56601715
[(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate;(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 158808432
(1S)-1-[1-(4-chlorophenyl)-3-methyl-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 118027109
ethyl (2S)-2-(3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 141324526
S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate
CID 102335415

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 160638676) is (1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2ccccc2c1-c1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of (1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is WIIDDECOLMZBKS-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30O4S/c1-17-14-20-11-7-8-13-22(20)24(23(17)25(18(2)27)30-26(3,4)5)21-12-9-10-19(15-21)16-31(6,28)29/h7-15,25H,16H2,1-6H3/t25-/m1/s1.
What are the key properties of (1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 438.59 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 160638676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).