2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid

C18H13BrFNO5S — CID 59326524

IUPAC2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid
SMILESCS(=O)(=O)c1cnc(Oc2cc(CC(=O)O)cc3ccc(F)cc23)c(Br)c1
InChIInChI=1S/C18H13BrFNO5S/c1-27(24,25)13-8-15(19)18(21-9-13)26-16-5-10(6-17(22)23)4-11-2-3-12(20)7-14(11)16/h2-5,7-9H,6H2,1H3,(H,22,23)
InChIKeyVEGVISUDNDSKBA-UHFFFAOYSA-N
MW454.27 g/mol
LogP3.96
Rot. Bonds5

About 2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid

2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid (PubChem CID 59326524) has the molecular formula C18H13BrFNO5S and a molecular weight of 454.27 g/mol. Its IUPAC name is 2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid
PubChem CID59326524
Molecular FormulaC18H13BrFNO5S
Molecular Weight454.27 g/mol
Exact Mass452.97
IUPAC Name2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid
SMILESCS(=O)(=O)c1cnc(Oc2cc(CC(=O)O)cc3ccc(F)cc23)c(Br)c1
InChIInChI=1S/C18H13BrFNO5S/c1-27(24,25)13-8-15(19)18(21-9-13)26-16-5-10(6-17(22)23)4-11-2-3-12(20)7-14(11)16/h2-5,7-9H,6H2,1H3,(H,22,23)
InChIKeyVEGVISUDNDSKBA-UHFFFAOYSA-N
XLogP3.96
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-fluoro-4-[(2-methyl-4-methylsulfonylphenyl)methyl]naphthalen-2-yl]acetic acid
CID 46203589
2-[6-fluoro-4-[[4-(methylsulfamoyl)phenyl]methyl]naphthalen-2-yl]acetic acid
CID 59350804
2-[4-[1-(benzenesulfonyl)piperidin-4-yl]oxy-6-fluoronaphthalen-2-yl]acetic acid
CID 46205202
2-[6-bromo-4-[(5-ethylsulfanyl-2-pyridinyl)oxy]naphthalen-2-yl]acetic acid
CID 143992971
2-[4-[2-(benzenesulfonyl)phenoxy]-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 67304169
2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
CID 143992994
2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203582
ethyl 2-[6-fluoro-4-(4-methylsulfonylbenzoyl)naphthalen-2-yl]acetate
CID 59350811
2-[[5-[[5-bromo-6-(4-ethylphenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815820
2-[4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782112
2-[4-[(5-ethylsulfanyl-2-pyridinyl)oxy]-6-methoxynaphthalen-2-yl]acetic acid
CID 143992958
2-[4-(4-butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203912

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid (CID 59326524) is 2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid is CS(=O)(=O)c1cnc(Oc2cc(CC(=O)O)cc3ccc(F)cc23)c(Br)c1.
What is the InChIKey of 2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid?
The InChIKey is VEGVISUDNDSKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFNO5S/c1-27(24,25)13-8-15(19)18(21-9-13)26-16-5-10(6-17(22)23)4-11-2-3-12(20)7-14(11)16/h2-5,7-9H,6H2,1H3,(H,22,23).
What are the key properties of 2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid?
2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid has a molecular weight of 454.27 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-5-methylsulfonyl-2-pyridinyl)oxy]-6-fluoronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 59326524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).