[2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate

C43H36F2O9S2 — CID 90926628

IUPAC[2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCc1cc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)C5CC5)cc4)c3C)cc3ccc(F)cc23)ccc1S(C)(=O)=O
InChIInChI=1S/C43H36F2O9S2/c1-24-17-34(11-16-39(24)55(4,48)49)53-43-26(3)30(19-28-6-8-32(45)23-38(28)43)21-41(47)54-40(46)20-29-18-27-5-7-31(44)22-37(27)42(25(29)2)52-33-9-12-35(13-10-33)56(50,51)36-14-15-36/h5-13,16-19,22-23,36H,14-15,20-21H2,1-4H3
InChIKeyMOQHTJWYWLUNEU-UHFFFAOYSA-N
MW798.88 g/mol
LogP8.98
Rot. Bonds11

About [2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate

[2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate (PubChem CID 90926628) has the molecular formula C43H36F2O9S2 and a molecular weight of 798.88 g/mol. Its IUPAC name is [2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Name[2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
PubChem CID90926628
Molecular FormulaC43H36F2O9S2
Molecular Weight798.88 g/mol
Exact Mass798.18
IUPAC Name[2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCc1cc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)C5CC5)cc4)c3C)cc3ccc(F)cc23)ccc1S(C)(=O)=O
InChIInChI=1S/C43H36F2O9S2/c1-24-17-34(11-16-39(24)55(4,48)49)53-43-26(3)30(19-28-6-8-32(45)23-38(28)43)21-41(47)54-40(46)20-29-18-27-5-7-31(44)22-37(27)42(25(29)2)52-33-9-12-35(13-10-33)56(50,51)36-14-15-36/h5-13,16-19,22-23,36H,14-15,20-21H2,1-4H3
InChIKeyMOQHTJWYWLUNEU-UHFFFAOYSA-N
XLogP8.98
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.88
LogP ≤ 58.98
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
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
2-[4-(4-Ethylsulfonylphenoxy)-7-fluoronaphthalen-2-yl]acetic acid
CID 59326507
3-[4-(4-Ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid
CID 59326509

Frequently Asked Questions

What is the IUPAC name of [2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of [2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate (CID 90926628) is [2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for [2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for [2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate is Cc1cc(Oc2c(C)c(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)C5CC5)cc4)c3C)cc3ccc(F)cc23)ccc1S(C)(=O)=O.
What is the InChIKey of [2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The InChIKey is MOQHTJWYWLUNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36F2O9S2/c1-24-17-34(11-16-39(24)55(4,48)49)53-43-26(3)30(19-28-6-8-32(45)23-38(28)43)21-41(47)54-40(46)20-29-18-27-5-7-31(44)22-37(27)42(25(29)2)52-33-9-12-35(13-10-33)56(50,51)36-14-15-36/h5-13,16-19,22-23,36H,14-15,20-21H2,1-4H3.
What are the key properties of [2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate?
[2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate has a molecular weight of 798.88 g/mol, XLogP of 8.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-fluoro-3-methyl-4-(3-methyl-4-methylsulfonylphenoxy)naphthalen-2-yl]acetyl] 2-[4-(4-cyclopropylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 90926628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).