methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate

C22H21FO2S — CID 143993118

IUPACmethyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(SC)cc2)c1C
InChIInChI=1S/C22H21FO2S/c1-14-17(12-22(24)25-2)11-16-6-7-18(23)13-21(16)20(14)10-15-4-8-19(26-3)9-5-15/h4-9,11,13H,10,12H2,1-3H3
InChIKeyBCRZVJHFZPZSCI-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.32
Rot. Bonds5

About methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate

methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate (PubChem CID 143993118) has the molecular formula C22H21FO2S and a molecular weight of 368.47 g/mol. Its IUPAC name is methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate
PubChem CID143993118
Molecular FormulaC22H21FO2S
Molecular Weight368.47 g/mol
Exact Mass368.12
IUPAC Namemethyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(SC)cc2)c1C
InChIInChI=1S/C22H21FO2S/c1-14-17(12-22(24)25-2)11-16-6-7-18(23)13-21(16)20(14)10-15-4-8-19(26-3)9-5-15/h4-9,11,13H,10,12H2,1-3H3
InChIKeyBCRZVJHFZPZSCI-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[6-fluoro-3-methyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]naphthalen-2-yl]acetate
CID 59350850
methyl 2-[6-fluoro-3-methyl-4-[(4-phenylmethoxyphenyl)methyl]naphthalen-2-yl]acetate
CID 59350813
2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid
CID 46205855
7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carboxylic acid
CID 59326734
2-[6-fluoro-3-methyl-4-[(4-pyrimidin-5-ylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46205536
methyl 2-[4-[4-(3,5-difluorophenyl)sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 86694974
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
3-[[3-(carboxymethyl)-7-fluoro-2-methylnaphthalen-1-yl]methyl]benzoic acid
CID 140551756
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
2-[6-fluoro-3-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl]naphthalen-2-yl]acetic acid;4,4,5,5-tetramethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,2-dioxaborolane
CID 162265756
4-[7-fluoro-3-(2-methoxy-2-oxoethyl)-2-methylnaphthalene-1-carbonyl]piperazine-1-carboxylic acid
CID 67369572
methyl 2-[6-chloro-4-[4-(2,4-difluorophenyl)sulfanylphenyl]-3-methylnaphthalen-2-yl]acetate
CID 86694991

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate (CID 143993118) is methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(Cc2ccc(SC)cc2)c1C.
What is the InChIKey of methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate?
The InChIKey is BCRZVJHFZPZSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO2S/c1-14-17(12-22(24)25-2)11-16-6-7-18(23)13-21(16)20(14)10-15-4-8-19(26-3)9-5-15/h4-9,11,13H,10,12H2,1-3H3.
What are the key properties of methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate?
methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate has a molecular weight of 368.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-3-methyl-4-[(4-methylsulfanylphenyl)methyl]naphthalen-2-yl]acetate is sourced from PubChem (CID 143993118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).