[2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate

C41H32F4O9S2 — CID 91393837

IUPAC[2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(C)(=O)=O)c(F)c4)c3C)cc3ccc(F)cc23)cc1F
InChIInChI=1S/C41H32F4O9S2/c1-5-56(50,51)37-13-11-31(21-35(37)45)53-41-23(3)27(15-25-7-9-29(43)19-33(25)41)17-39(47)54-38(46)16-26-14-24-6-8-28(42)18-32(24)40(22(26)2)52-30-10-12-36(34(44)20-30)55(4,48)49/h6-15,18-21H,5,16-17H2,1-4H3
InChIKeyLRXZJCFNCAGNFP-UHFFFAOYSA-N
MW808.82 g/mol
LogP8.80
Rot. Bonds11

About [2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate

[2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate (PubChem CID 91393837) has the molecular formula C41H32F4O9S2 and a molecular weight of 808.82 g/mol. Its IUPAC name is [2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Name[2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate
PubChem CID91393837
Molecular FormulaC41H32F4O9S2
Molecular Weight808.82 g/mol
Exact Mass808.14
IUPAC Name[2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(C)(=O)=O)c(F)c4)c3C)cc3ccc(F)cc23)cc1F
InChIInChI=1S/C41H32F4O9S2/c1-5-56(50,51)37-13-11-31(21-35(37)45)53-41-23(3)27(15-25-7-9-29(43)19-33(25)41)17-39(47)54-38(46)16-26-14-24-6-8-28(42)18-32(24)40(22(26)2)52-30-10-12-36(34(44)20-30)55(4,48)49/h6-15,18-21H,5,16-17H2,1-4H3
InChIKeyLRXZJCFNCAGNFP-UHFFFAOYSA-N
XLogP8.80
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.82
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-(4-Ethanesulfonyl-phenoxy)-6-fluoro-naphthalen-2-yl]-acetic acid
CID 46203581
2-[4-(4-Ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203582
2-[6-Fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
CID 46203584
2-[4-(4-Ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203585
2-[4-(2-Cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203586
2-[4-(4-Butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203912
4-[3-[6-(5-Ethanesulfonyl-3',4'-difluoro-biphenyl-3-yloxy)-hexyl]-2-(2-ethoxycarbonyl-ethyl)-phenoxy]-butyric acid ethyl ester
CID 57863026
4-[2-(2-Ethoxycarbonyl-ethyl)-3-[6-(5-(propane-1-sulfonyl)-3',4'-difluoro-biphenyl-3-yloxy)-hexyl]-phenoxy]-butyric acid ethyl ester
CID 57863110
2-[6-Fluoro-4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methylnaphthalen-2-yl]acetic acid
CID 59326481
2-[6-Fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetic acid
CID 59326497
2-[4-(4-Ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 59326498
Methyl 2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 59326503

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of [2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate (CID 91393837) is [2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for [2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for [2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate is CCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(C)(=O)=O)c(F)c4)c3C)cc3ccc(F)cc23)cc1F.
What is the InChIKey of [2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate?
The InChIKey is LRXZJCFNCAGNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F4O9S2/c1-5-56(50,51)37-13-11-31(21-35(37)45)53-41-23(3)27(15-25-7-9-29(43)19-33(25)41)17-39(47)54-38(46)16-26-14-24-6-8-28(42)18-32(24)40(22(26)2)52-30-10-12-36(34(44)20-30)55(4,48)49/h6-15,18-21H,5,16-17H2,1-4H3.
What are the key properties of [2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate?
[2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate has a molecular weight of 808.82 g/mol, XLogP of 8.80, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[6-fluoro-4-(3-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 91393837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).