methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate

C23H23FO4S — CID 59350829

IUPACmethyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Cc2c(C)c(CC(=O)OC)cc3ccc(F)cc23)cc1
InChIInChI=1S/C23H23FO4S/c1-4-29(26,27)20-9-5-16(6-10-20)11-21-15(2)18(13-23(25)28-3)12-17-7-8-19(24)14-22(17)21/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyDBUXTWJJVWPTDQ-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.39
Rot. Bonds6

About methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate

methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate (PubChem CID 59350829) has the molecular formula C23H23FO4S and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
PubChem CID59350829
Molecular FormulaC23H23FO4S
Molecular Weight414.50 g/mol
Exact Mass414.13
IUPAC Namemethyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Cc2c(C)c(CC(=O)OC)cc3ccc(F)cc23)cc1
InChIInChI=1S/C23H23FO4S/c1-4-29(26,27)20-9-5-16(6-10-20)11-21-15(2)18(13-23(25)28-3)12-17-7-8-19(24)14-22(17)21/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyDBUXTWJJVWPTDQ-UHFFFAOYSA-N
XLogP4.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate (CID 59350829) is methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate is CCS(=O)(=O)c1ccc(Cc2c(C)c(CC(=O)OC)cc3ccc(F)cc23)cc1.
What is the InChIKey of methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The InChIKey is DBUXTWJJVWPTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO4S/c1-4-29(26,27)20-9-5-16(6-10-20)11-21-15(2)18(13-23(25)28-3)12-17-7-8-19(24)14-22(17)21/h5-10,12,14H,4,11,13H2,1-3H3.
What are the key properties of methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate has a molecular weight of 414.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-ethylsulfonylphenyl)methyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 59350829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).