ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate

C25H29NO2Se — CID 10217042

IUPACethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#C[Se]c2cc(C)cc3c2C(C)(C)CCC3(C)C)nc1
InChIInChI=1S/C25H29NO2Se/c1-7-28-23(27)18-8-9-19(26-16-18)10-13-29-21-15-17(2)14-20-22(21)25(5,6)12-11-24(20,3)4/h8-9,14-16H,7,11-12H2,1-6H3
InChIKeyIPERSXXSBZLIEW-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.25
Rot. Bonds3

About ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate

ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate (PubChem CID 10217042) has the molecular formula C25H29NO2Se and a molecular weight of 454.47 g/mol. Its IUPAC name is ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate
PubChem CID10217042
Molecular FormulaC25H29NO2Se
Molecular Weight454.47 g/mol
Exact Mass455.14
IUPAC Nameethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C#C[Se]c2cc(C)cc3c2C(C)(C)CCC3(C)C)nc1
InChIInChI=1S/C25H29NO2Se/c1-7-28-23(27)18-8-9-19(26-16-18)10-13-29-21-15-17(2)14-20-22(21)25(5,6)12-11-24(20,3)4/h8-9,14-16H,7,11-12H2,1-6H3
InChIKeyIPERSXXSBZLIEW-UHFFFAOYSA-N
XLogP4.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxylic acid
CID 22641070
ethyl 4-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]benzoate
CID 15411447
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 158849611
N-(4-hydroxyphenyl)-6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]pyridine-3-carboxamide
CID 22641108
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 66870691
ethyl 6-[2-(2,2,4,4,7-pentamethyl-3H-chromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 15661156
ethyl 6-[2-(2,2,4,4-tetramethyl-7-propyl-3H-thiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 22903863
ethyl 6-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]pyridine-3-carboxylate
CID 22990225
ethyl 4-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxylate
CID 12017585
ethyl 6-[(3E)-3-[(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)methylidene]pent-4-en-1-ynyl]pyridine-3-carboxylate
CID 144887560
ethyl 3-[6-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]-3-pyridinyl]propanoate
CID 19372829
ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
CID 22908098

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate (CID 10217042) is ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C#C[Se]c2cc(C)cc3c2C(C)(C)CCC3(C)C)nc1.
What is the InChIKey of ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate?
The InChIKey is IPERSXXSBZLIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2Se/c1-7-28-23(27)18-8-9-19(26-16-18)10-13-29-21-15-17(2)14-20-22(21)25(5,6)12-11-24(20,3)4/h8-9,14-16H,7,11-12H2,1-6H3.
What are the key properties of ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate?
ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate has a molecular weight of 454.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-1-yl)selanyl]ethynyl]pyridine-3-carboxylate is sourced from PubChem (CID 10217042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).