ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate

C29H31F3O3 — CID 54363444

IUPACethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(O)C(F)(F)F)c3cc4c(cc3c2)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C29H31F3O3/c1-6-35-26(34)18-9-7-17(8-10-18)19-13-20-15-23-24(28(4,5)12-11-27(23,2)3)16-21(20)22(14-19)25(33)29(30,31)32/h7-10,13-16,25,33H,6,11-12H2,1-5H3
InChIKeyUOCIQQXHXGQLTF-UHFFFAOYSA-N
MW484.56 g/mol
LogP7.63
Rot. Bonds4

About ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate

ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate (PubChem CID 54363444) has the molecular formula C29H31F3O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate
PubChem CID54363444
Molecular FormulaC29H31F3O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Nameethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(O)C(F)(F)F)c3cc4c(cc3c2)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C29H31F3O3/c1-6-35-26(34)18-9-7-17(8-10-18)19-13-20-15-23-24(28(4,5)12-11-27(23,2)3)16-21(20)22(14-19)25(33)29(30,31)32/h7-10,13-16,25,33H,6,11-12H2,1-5H3
InChIKeyUOCIQQXHXGQLTF-UHFFFAOYSA-N
XLogP7.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[4-(hydroxymethyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl]benzoate
CID 54506198
4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid
CID 57279387
3-(4-carboxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydroanthracene-1-carboxylic acid
CID 57284286
5-(1-methoxyethyl)-1,1,4,4-tetramethyl-7-(4-methylphenyl)-2,3-dihydroanthracene
CID 20709733
ethyl 4-(3-benzyl-5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
CID 54174114
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
ethyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)benzoate
CID 11068212
ethyl 4-[4-(4-hydroxybutoxy)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoate
CID 66660890
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
ethyl 4-azulen-2-ylbenzoate
CID 122206706

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate?
The IUPAC name of ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate (CID 54363444) is ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate is CCOC(=O)c1ccc(-c2cc(C(O)C(F)(F)F)c3cc4c(cc3c2)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate?
The InChIKey is UOCIQQXHXGQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O3/c1-6-35-26(34)18-9-7-17(8-10-18)19-13-20-15-23-24(28(4,5)12-11-27(23,2)3)16-21(20)22(14-19)25(33)29(30,31)32/h7-10,13-16,25,33H,6,11-12H2,1-5H3.
What are the key properties of ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate?
ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate has a molecular weight of 484.56 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5,5,8,8-tetramethyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-6,7-dihydroanthracen-2-yl]benzoate is sourced from PubChem (CID 54363444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).