ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate

C32H35F3O7S — CID 18768178

IUPACethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(-c3cc4c(cc3OCOC)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C32H35F3O7S/c1-7-40-29(36)21-10-8-20(9-11-21)22-12-13-27(42-43(37,38)32(33,34)35)23(16-22)24-17-25-26(18-28(24)41-19-39-6)31(4,5)15-14-30(25,2)3/h8-13,16-18H,7,14-15,19H2,1-6H3
InChIKeyFHMNQDSDPUHWRE-UHFFFAOYSA-N
MW620.69 g/mol
LogP7.76
Rot. Bonds9

About ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate

ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate (PubChem CID 18768178) has the molecular formula C32H35F3O7S and a molecular weight of 620.69 g/mol. Its IUPAC name is ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
PubChem CID18768178
Molecular FormulaC32H35F3O7S
Molecular Weight620.69 g/mol
Exact Mass620.21
IUPAC Nameethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(-c3cc4c(cc3OCOC)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C32H35F3O7S/c1-7-40-29(36)21-10-8-20(9-11-21)22-12-13-27(42-43(37,38)32(33,34)35)23(16-22)24-17-25-26(18-28(24)41-19-39-6)31(4,5)15-14-30(25,2)3/h8-13,16-18H,7,14-15,19H2,1-6H3
InChIKeyFHMNQDSDPUHWRE-UHFFFAOYSA-N
XLogP7.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The IUPAC name of ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate (CID 18768178) is ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The canonical SMILES for ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(-c3cc4c(cc3OCOC)C(C)(C)CCC4(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The InChIKey is FHMNQDSDPUHWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3O7S/c1-7-40-29(36)21-10-8-20(9-11-21)22-12-13-27(42-43(37,38)32(33,34)35)23(16-22)24-17-25-26(18-28(24)41-19-39-6)31(4,5)15-14-30(25,2)3/h8-13,16-18H,7,14-15,19H2,1-6H3.
What are the key properties of ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate has a molecular weight of 620.69 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethylsulfonyloxy)phenyl]benzoate is sourced from PubChem (CID 18768178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).