[2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate

C43H39FO11S2 — CID 91541309

IUPAC[2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2cc(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)CC)cc4)c3C)cc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C43H39FO11S2/c1-6-56(47,48)34-14-10-32(11-15-34)53-38-19-27(18-30-22-39(51-4)40(52-5)25-36(30)38)20-41(45)55-42(46)23-29-21-28-8-9-31(44)24-37(28)43(26(29)3)54-33-12-16-35(17-13-33)57(49,50)7-2/h8-19,21-22,24-25H,6-7,20,23H2,1-5H3
InChIKeyBPQABVDHSFRISI-UHFFFAOYSA-N
MW814.91 g/mol
LogP8.48
Rot. Bonds14

About [2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate

[2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate (PubChem CID 91541309) has the molecular formula C43H39FO11S2 and a molecular weight of 814.91 g/mol. Its IUPAC name is [2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate.

Molecular Properties

Compound Name[2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate
PubChem CID91541309
Molecular FormulaC43H39FO11S2
Molecular Weight814.91 g/mol
Exact Mass814.19
IUPAC Name[2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate
SMILESCCS(=O)(=O)c1ccc(Oc2cc(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)CC)cc4)c3C)cc3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C43H39FO11S2/c1-6-56(47,48)34-14-10-32(11-15-34)53-38-19-27(18-30-22-39(51-4)40(52-5)25-36(30)38)20-41(45)55-42(46)23-29-21-28-8-9-31(44)24-37(28)43(26(29)3)54-33-12-16-35(17-13-33)57(49,50)7-2/h8-19,21-22,24-25H,6-7,20,23H2,1-5H3
InChIKeyBPQABVDHSFRISI-UHFFFAOYSA-N
XLogP8.48
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.91
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(4-Butylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
CID 46203912
2-[3-[2-(Benzenesulfonylmethyl)-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 58372874
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
2-[6-Fluoro-4-(4-propan-2-ylsulfonylphenoxy)naphthalen-2-yl]acetic acid
CID 59326510

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate?
The IUPAC name of [2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate (CID 91541309) is [2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate.
What is the SMILES notation for [2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate?
The canonical SMILES for [2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate is CCS(=O)(=O)c1ccc(Oc2cc(CC(=O)OC(=O)Cc3cc4ccc(F)cc4c(Oc4ccc(S(=O)(=O)CC)cc4)c3C)cc3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of [2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate?
The InChIKey is BPQABVDHSFRISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39FO11S2/c1-6-56(47,48)34-14-10-32(11-15-34)53-38-19-27(18-30-22-39(51-4)40(52-5)25-36(30)38)20-41(45)55-42(46)23-29-21-28-8-9-31(44)24-37(28)43(26(29)3)54-33-12-16-35(17-13-33)57(49,50)7-2/h8-19,21-22,24-25H,6-7,20,23H2,1-5H3.
What are the key properties of [2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate?
[2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate has a molecular weight of 814.91 g/mol, XLogP of 8.48, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonylphenoxy)-6,7-dimethoxynaphthalen-2-yl]acetate is sourced from PubChem (CID 91541309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).