2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

C23H25BrO2 — CID 67664829

About 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 67664829) has the molecular formula C23H25BrO2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
• PubChem CID: 67664829
• Molecular Formula: C23H25BrO2
• Molecular Weight: 413.36 g/mol
• Exact Mass: 412.10
• IUPAC Name: 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
• SMILES: C=C(c1cc2c(cc1Br)C(C)(C)CCC2(C)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C23H25BrO2/c1-14(15-8-6-7-9-16(15)21(25)26)17-12-18-19(13-20(17)24)23(4,5)11-10-22(18,2)3/h6-9,12-13H,1,10-11H2,2-5H3,(H,25,26)
• InChIKey: KNCSBCKRSJMXPX-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.36
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?

The IUPAC name of 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (CID 67664829) is 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.

What is the SMILES notation for 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?

The canonical SMILES for 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is C=C(c1cc2c(cc1Br)C(C)(C)CCC2(C)C)c1ccccc1C(=O)O.

What is the InChIKey of 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?

The InChIKey is KNCSBCKRSJMXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO2/c1-14(15-8-6-7-9-16(15)21(25)26)17-12-18-19(13-20(17)24)23(4,5)11-10-22(18,2)3/h6-9,12-13H,1,10-11H2,2-5H3,(H,25,26).

What are the key properties of 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?

2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 413.36 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 67664829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).