ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate

C25H25F3O8S — CID 86691541

IUPACethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate
SMILESCCOC(=O)C(OCc1ccc(OC)cc1)c1c(C)cc2c(OC)cccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H25F3O8S/c1-5-34-24(29)23(35-14-16-9-11-17(32-3)12-10-16)21-15(2)13-19-18(7-6-8-20(19)33-4)22(21)36-37(30,31)25(26,27)28/h6-13,23H,5,14H2,1-4H3
InChIKeyGKMDXFYODRFHDB-UHFFFAOYSA-N
MW542.53 g/mol
LogP5.21
Rot. Bonds10

About ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate

ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate (PubChem CID 86691541) has the molecular formula C25H25F3O8S and a molecular weight of 542.53 g/mol. Its IUPAC name is ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate
PubChem CID86691541
Molecular FormulaC25H25F3O8S
Molecular Weight542.53 g/mol
Exact Mass542.12
IUPAC Nameethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate
SMILESCCOC(=O)C(OCc1ccc(OC)cc1)c1c(C)cc2c(OC)cccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H25F3O8S/c1-5-34-24(29)23(35-14-16-9-11-17(32-3)12-10-16)21-15(2)13-19-18(7-6-8-20(19)33-4)22(21)36-37(30,31)25(26,27)28/h6-13,23H,5,14H2,1-4H3
InChIKeyGKMDXFYODRFHDB-UHFFFAOYSA-N
XLogP5.21
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate?
The IUPAC name of ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate (CID 86691541) is ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate.
What is the SMILES notation for ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate?
The canonical SMILES for ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate is CCOC(=O)C(OCc1ccc(OC)cc1)c1c(C)cc2c(OC)cccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate?
The InChIKey is GKMDXFYODRFHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O8S/c1-5-34-24(29)23(35-14-16-9-11-17(32-3)12-10-16)21-15(2)13-19-18(7-6-8-20(19)33-4)22(21)36-37(30,31)25(26,27)28/h6-13,23H,5,14H2,1-4H3.
What are the key properties of ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate?
ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate has a molecular weight of 542.53 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methoxy-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate is sourced from PubChem (CID 86691541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).