methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate

C20H18FNO4S — CID 86695028

IUPACmethyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(C)(=O)=O)cn2)c1C
InChIInChI=1S/C20H18FNO4S/c1-12-14(9-19(23)26-2)8-13-4-5-15(21)10-17(13)20(12)18-7-6-16(11-22-18)27(3,24)25/h4-8,10-11H,9H2,1-3H3
InChIKeyNMCWPLKUCBZOKF-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate

methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate (PubChem CID 86695028) has the molecular formula C20H18FNO4S and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate
PubChem CID86695028
Molecular FormulaC20H18FNO4S
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Namemethyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(C)(=O)=O)cn2)c1C
InChIInChI=1S/C20H18FNO4S/c1-12-14(9-19(23)26-2)8-13-4-5-15(21)10-17(13)20(12)18-7-6-16(11-22-18)27(3,24)25/h4-8,10-11H,9H2,1-3H3
InChIKeyNMCWPLKUCBZOKF-UHFFFAOYSA-N
XLogP3.47
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate (CID 86695028) is methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(S(C)(=O)=O)cn2)c1C.
What is the InChIKey of methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate?
The InChIKey is NMCWPLKUCBZOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S/c1-12-14(9-19(23)26-2)8-13-4-5-15(21)10-17(13)20(12)18-7-6-16(11-22-18)27(3,24)25/h4-8,10-11H,9H2,1-3H3.
What are the key properties of methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate?
methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate has a molecular weight of 387.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-3-methyl-4-(5-methylsulfonyl-2-pyridinyl)naphthalen-2-yl]acetate is sourced from PubChem (CID 86695028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).