2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

C24H27BrO2 — CID 53373138

IUPAC2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)c(Br)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27BrO2/c1-14-11-19-20(24(5,6)10-9-23(19,3)4)13-18(14)15(2)16-7-8-17(22(26)27)21(25)12-16/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,26,27)
InChIKeyGBUBJTOWKOGILI-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.87
Rot. Bonds3

About 2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 53373138) has the molecular formula C24H27BrO2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
PubChem CID53373138
Molecular FormulaC24H27BrO2
Molecular Weight427.38 g/mol
Exact Mass426.12
IUPAC Name2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)c(Br)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H27BrO2/c1-14-11-19-20(24(5,6)10-9-23(19,3)4)13-18(14)15(2)16-7-8-17(22(26)27)21(25)12-16/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,26,27)
InChIKeyGBUBJTOWKOGILI-UHFFFAOYSA-N
XLogP6.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (CID 53373138) is 2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)c(Br)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is GBUBJTOWKOGILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrO2/c1-14-11-19-20(24(5,6)10-9-23(19,3)4)13-18(14)15(2)16-7-8-17(22(26)27)21(25)12-16/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,26,27).
What are the key properties of 2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 427.38 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 53373138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).