4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid

C26H30O3Si — CID 67723037

IUPAC4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid
SMILESCC1(C)CCC(=O)c2ccc(C#Cc3ccc(C(=O)O)c(CC[Si](C)(C)C)c3)cc21
InChIInChI=1S/C26H30O3Si/c1-26(2)14-12-24(27)22-11-9-19(17-23(22)26)7-6-18-8-10-21(25(28)29)20(16-18)13-15-30(3,4)5/h8-11,16-17H,12-15H2,1-5H3,(H,28,29)
InChIKeyJFRGMOUZCMEYTI-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.92
Rot. Bonds4

About 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid

4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid (PubChem CID 67723037) has the molecular formula C26H30O3Si and a molecular weight of 418.61 g/mol. Its IUPAC name is 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid.

Molecular Properties

Compound Name4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid
PubChem CID67723037
Molecular FormulaC26H30O3Si
Molecular Weight418.61 g/mol
Exact Mass418.20
IUPAC Name4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid
SMILESCC1(C)CCC(=O)c2ccc(C#Cc3ccc(C(=O)O)c(CC[Si](C)(C)C)c3)cc21
InChIInChI=1S/C26H30O3Si/c1-26(2)14-12-24(27)22-11-9-19(17-23(22)26)7-6-18-8-10-21(25(28)29)20(16-18)13-15-30(3,4)5/h8-11,16-17H,12-15H2,1-5H3,(H,28,29)
InChIKeyJFRGMOUZCMEYTI-UHFFFAOYSA-N
XLogP5.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid?
The IUPAC name of 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid (CID 67723037) is 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid.
What is the SMILES notation for 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid?
The canonical SMILES for 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid is CC1(C)CCC(=O)c2ccc(C#Cc3ccc(C(=O)O)c(CC[Si](C)(C)C)c3)cc21.
What is the InChIKey of 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid?
The InChIKey is JFRGMOUZCMEYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3Si/c1-26(2)14-12-24(27)22-11-9-19(17-23(22)26)7-6-18-8-10-21(25(28)29)20(16-18)13-15-30(3,4)5/h8-11,16-17H,12-15H2,1-5H3,(H,28,29).
What are the key properties of 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid?
4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid has a molecular weight of 418.61 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8,8-dimethyl-5-oxo-6,7-dihydronaphthalen-2-yl)ethynyl]-2-(2-trimethylsilylethyl)benzoic acid is sourced from PubChem (CID 67723037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).