ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate

C25H28O2Se — CID 15411447

IUPACethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C[Se]c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C25H28O2Se/c1-6-27-23(26)19-9-7-18(8-10-19)13-16-28-20-11-12-21-22(17-20)25(4,5)15-14-24(21,2)3/h7-12,17H,6,14-15H2,1-5H3
InChIKeyNJXRGNMCEJSLLB-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.55
Rot. Bonds3

About ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate

ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate (PubChem CID 15411447) has the molecular formula C25H28O2Se and a molecular weight of 439.46 g/mol. Its IUPAC name is ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
PubChem CID15411447
Molecular FormulaC25H28O2Se
Molecular Weight439.46 g/mol
Exact Mass440.13
IUPAC Nameethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#C[Se]c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C25H28O2Se/c1-6-27-23(26)19-9-7-18(8-10-19)13-16-28-20-11-12-21-22(17-20)25(4,5)15-14-24(21,2)3/h7-12,17H,6,14-15H2,1-5H3
InChIKeyNJXRGNMCEJSLLB-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate with MolForge

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Related Compounds

2-carboxy-5-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenolate
CID 54705148
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid
CID 22641070
ethyl 4-[2-(2,2,4,4-tetramethyl-3H-thiochromen-7-yl)ethynyl]benzoate
CID 54312890
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate
CID 10217042
ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
CID 22908098
ethyl 4-[2-[(8Z)-8-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-6,7-dihydronaphthalen-2-yl]ethynyl]benzoate
CID 70151386
methyl 4-[2-[[4-[(4-chlorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate
CID 86599538
ethyl 4-[2-[4,4-dimethyl-1-(4-methylphenyl)-2,3-dihydroquinolin-7-yl]ethynyl]benzoate
CID 18931456
methyl 4-[2-[[4-[(2,4-difluorophenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]selanyl]ethynyl]benzoate
CID 86599534
ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate
CID 57175453

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate (CID 15411447) is ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate is CCOC(=O)c1ccc(C#C[Se]c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate?
The InChIKey is NJXRGNMCEJSLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2Se/c1-6-27-23(26)19-9-7-18(8-10-19)13-16-28-20-11-12-21-22(17-20)25(4,5)15-14-24(21,2)3/h7-12,17H,6,14-15H2,1-5H3.
What are the key properties of ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate?
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate has a molecular weight of 439.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate is sourced from PubChem (CID 15411447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).