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

C24H22BrF3O7S — CID 56602321

IUPACethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate
SMILESCCOC(=O)C(OCc1ccc(OC)cc1)c1c(C)cc2c(Br)cccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C24H22BrF3O7S/c1-4-33-23(29)22(34-13-15-8-10-16(32-3)11-9-15)20-14(2)12-18-17(6-5-7-19(18)25)21(20)35-36(30,31)24(26,27)28/h5-12,22H,4,13H2,1-3H3
InChIKeyRSFNDUAOIYRBMU-UHFFFAOYSA-N
MW591.40 g/mol
LogP5.97
Rot. Bonds9

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

ethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate (PubChem CID 56602321) has the molecular formula C24H22BrF3O7S and a molecular weight of 591.40 g/mol. Its IUPAC name is ethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate
PubChem CID56602321
Molecular FormulaC24H22BrF3O7S
Molecular Weight591.40 g/mol
Exact Mass590.02
IUPAC Nameethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate
SMILESCCOC(=O)C(OCc1ccc(OC)cc1)c1c(C)cc2c(Br)cccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C24H22BrF3O7S/c1-4-33-23(29)22(34-13-15-8-10-16(32-3)11-9-15)20-14(2)12-18-17(6-5-7-19(18)25)21(20)35-36(30,31)24(26,27)28/h5-12,22H,4,13H2,1-3H3
InChIKeyRSFNDUAOIYRBMU-UHFFFAOYSA-N
XLogP5.97
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.40
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate?
The IUPAC name of ethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate (CID 56602321) is ethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate?
The canonical SMILES for ethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate is CCOC(=O)C(OCc1ccc(OC)cc1)c1c(C)cc2c(Br)cccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate?
The InChIKey is RSFNDUAOIYRBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3O7S/c1-4-33-23(29)22(34-13-15-8-10-16(32-3)11-9-15)20-14(2)12-18-17(6-5-7-19(18)25)21(20)35-36(30,31)24(26,27)28/h5-12,22H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate?
ethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate has a molecular weight of 591.40 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(4-methoxyphenyl)methoxy]acetate is sourced from PubChem (CID 56602321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).