[4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate

C25H28O2Se — CID 10895461

IUPAC[4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C#C[Se]c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C25H28O2Se/c1-17-15-21-22(25(5,6)13-12-24(21,3)4)16-23(17)28-14-11-19-7-9-20(10-8-19)27-18(2)26/h7-10,15-16H,12-13H2,1-6H3
InChIKeyNRYSAHQHDPWRFN-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.61
Rot. Bonds2

About [4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate

[4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate (PubChem CID 10895461) has the molecular formula C25H28O2Se and a molecular weight of 439.46 g/mol. Its IUPAC name is [4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate
PubChem CID10895461
Molecular FormulaC25H28O2Se
Molecular Weight439.46 g/mol
Exact Mass440.13
IUPAC Name[4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C#C[Se]c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C25H28O2Se/c1-17-15-21-22(25(5,6)13-12-24(21,3)4)16-23(17)28-14-11-19-7-9-20(10-8-19)27-18(2)26/h7-10,15-16H,12-13H2,1-6H3
InChIKeyNRYSAHQHDPWRFN-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate?
The IUPAC name of [4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate (CID 10895461) is [4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate.
What is the SMILES notation for [4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate?
The canonical SMILES for [4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate is CC(=O)Oc1ccc(C#C[Se]c2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of [4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate?
The InChIKey is NRYSAHQHDPWRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2Se/c1-17-15-21-22(25(5,6)13-12-24(21,3)4)16-23(17)28-14-11-19-7-9-20(10-8-19)27-18(2)26/h7-10,15-16H,12-13H2,1-6H3.
What are the key properties of [4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate?
[4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate has a molecular weight of 439.46 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)selanyl]ethynyl]phenyl] acetate is sourced from PubChem (CID 10895461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).