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

C42H35F3O9S2 — CID 90885329

IUPAC[2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(C)(=O)=O)cc4F)c3C)cc3ccc(F)cc23)cc1C
InChIInChI=1S/C42H35F3O9S2/c1-6-56(50,51)38-14-11-32(15-23(38)2)52-41-24(3)28(16-26-7-9-30(43)20-34(26)41)18-39(46)54-40(47)19-29-17-27-8-10-31(44)21-35(27)42(25(29)4)53-37-13-12-33(22-36(37)45)55(5,48)49/h7-17,20-22H,6,18-19H2,1-5H3
InChIKeyXTACBNXGLHAAJV-UHFFFAOYSA-N
MW804.86 g/mol
LogP8.97
Rot. Bonds11

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

[2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate (PubChem CID 90885329) has the molecular formula C42H35F3O9S2 and a molecular weight of 804.86 g/mol. Its IUPAC name is [2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Name[2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
PubChem CID90885329
Molecular FormulaC42H35F3O9S2
Molecular Weight804.86 g/mol
Exact Mass804.17
IUPAC Name[2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(C)(=O)=O)cc4F)c3C)cc3ccc(F)cc23)cc1C
InChIInChI=1S/C42H35F3O9S2/c1-6-56(50,51)38-14-11-32(15-23(38)2)52-41-24(3)28(16-26-7-9-30(43)20-34(26)41)18-39(46)54-40(47)19-29-17-27-8-10-31(44)21-35(27)42(25(29)4)53-37-13-12-33(22-36(37)45)55(5,48)49/h7-17,20-22H,6,18-19H2,1-5H3
InChIKeyXTACBNXGLHAAJV-UHFFFAOYSA-N
XLogP8.97
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate with MolForge

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Related Compounds

[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
[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-[3-(3,3-Dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-lambda6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769591
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-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of [2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate (CID 90885329) is [2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for [2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for [2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-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)cc4F)c3C)cc3ccc(F)cc23)cc1C.
What is the InChIKey of [2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The InChIKey is XTACBNXGLHAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3O9S2/c1-6-56(50,51)38-14-11-32(15-23(38)2)52-41-24(3)28(16-26-7-9-30(43)20-34(26)41)18-39(46)54-40(47)19-29-17-27-8-10-31(44)21-35(27)42(25(29)4)53-37-13-12-33(22-36(37)45)55(5,48)49/h7-17,20-22H,6,18-19H2,1-5H3.
What are the key properties of [2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
[2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate has a molecular weight of 804.86 g/mol, XLogP of 8.97, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 90885329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).