1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene

C25H29F3O2 — CID 20672160

About 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene

1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene (PubChem CID 20672160) has the molecular formula C25H29F3O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene.

Molecular Properties

• Compound Name: 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene
• PubChem CID: 20672160
• Molecular Formula: C25H29F3O2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.21
• IUPAC Name: 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene
• SMILES: Cc1cc2c(cc1/C=C(\c1ccc(COO)cc1)C(F)(F)F)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H29F3O2/c1-16-12-21-22(24(4,5)11-10-23(21,2)3)14-19(16)13-20(25(26,27)28)18-8-6-17(7-9-18)15-30-29/h6-9,12-14,29H,10-11,15H2,1-5H3/b20-13+
• InChIKey: NPLQBRNQDHEQMA-DEDYPNTBSA-N
• XLogP: 7.44
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene?

The IUPAC name of 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene (CID 20672160) is 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene.

What is the SMILES notation for 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene?

The canonical SMILES for 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene is Cc1cc2c(cc1/C=C(\c1ccc(COO)cc1)C(F)(F)F)C(C)(C)CCC2(C)C.

What is the InChIKey of 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene?

The InChIKey is NPLQBRNQDHEQMA-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H29F3O2/c1-16-12-21-22(24(4,5)11-10-23(21,2)3)14-19(16)13-20(25(26,27)28)18-8-6-17(7-9-18)15-30-29/h6-9,12-14,29H,10-11,15H2,1-5H3/b20-13+.

What are the key properties of 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene?

1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene has a molecular weight of 418.50 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,4,4,6-pentamethyl-7-[(E)-3,3,3-trifluoro-2-[4-(hydroperoxymethyl)phenyl]prop-1-enyl]-2,3-dihydronaphthalene is sourced from PubChem (CID 20672160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).