ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C23H21F3O6S — CID 59590478

IUPACethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3c(C)cccc3C)cc2c1
InChIInChI=1S/C23H21F3O6S/c1-4-30-22(27)17-10-16-11-18(31-13-20-14(2)6-5-7-15(20)3)8-9-19(16)21(12-17)32-33(28,29)23(24,25)26/h5-12H,4,13H2,1-3H3
InChIKeyUFJVIJXNNRSLSO-UHFFFAOYSA-N
MW482.48 g/mol
LogP5.44
Rot. Bonds7

About ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 59590478) has the molecular formula C23H21F3O6S and a molecular weight of 482.48 g/mol. Its IUPAC name is ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID59590478
Molecular FormulaC23H21F3O6S
Molecular Weight482.48 g/mol
Exact Mass482.10
IUPAC Nameethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3c(C)cccc3C)cc2c1
InChIInChI=1S/C23H21F3O6S/c1-4-30-22(27)17-10-16-11-18(31-13-20-14(2)6-5-7-15(20)3)8-9-19(16)21(12-17)32-33(28,29)23(24,25)26/h5-12H,4,13H2,1-3H3
InChIKeyUFJVIJXNNRSLSO-UHFFFAOYSA-N
XLogP5.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(11-Hydroxy-3-oxo-3H-dibenzo(c,h)xanthen-7-yl)benzoic acid
CID 103891
2,2,2-Trifluoroethyl 3-[(2-naphthyloxy)methyl]benzoate
CID 1011983
7-(3-(4-methoxytetrahydro-2H-pyran-4-yl)benzyloxy)-4-phenylnaphtho[2,3-c]furan-1(3H)-one
CID 9805176
4-(Benzyloxy)-7-(2,6-dimethylbenzyloxy)-2-naphthoic acid
CID 54583936
2-[4-[4-[[2-[(2-Methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
CID 67119028
(4'-{[2-(tert-Butoxycarbonyl)-4-(trifluoromethyl)benzyl]oxy}-1,1'-biphenyl-3-yl)acetic acid
CID 67119206
Ethyl 4-acetyloxy-7,8-dimethoxynaphthalene-2-carboxylate
CID 324315
(7-Methyl-2-oxochromen-4-yl)methyl 3,4-dimethylbenzoate
CID 2631021
Ethyl 4-(5,7-dimethyl-2-oxo-4-phenylchromen-6-yl)benzoate
CID 6540219
4-Butyl-7-[3-(4-hydroxy-tetrahydro-pyran-4-yl)-benzyloxy]-naphthalene-2-carboxylic acid methyl ester
CID 44351780
2-(2-oxochromen-6-yl)oxyethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 155549268
(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 155563007

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 59590478) is ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(OCc3c(C)cccc3C)cc2c1.
What is the InChIKey of ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is UFJVIJXNNRSLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O6S/c1-4-30-22(27)17-10-16-11-18(31-13-20-14(2)6-5-7-15(20)3)8-9-19(16)21(12-17)32-33(28,29)23(24,25)26/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 482.48 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2,6-dimethylphenyl)methoxy]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59590478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).